N-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene

C254H328Cl7N41O29S4 — CID 158370183

IUPACN-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)/C(=N\c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(=O)C2(CC)CC2)c1.CCCC(=O)Nc1ccc(-c2nc3n(n2)N=C(C(C)(C)C)/C3=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)cc1.CCCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(=O)C(C)(C)C)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CC)cc2C)C(=O)C(C)(C)C)c1.CCN(CC)c1ccc(/N=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cc(C)ccc2Cl)cc1.COc1ccc(C)cc1C.[C-]#[N+]CCN(CC)c1ccc(/N=C2\C([N+]#[C-])=C(OCOC3C(C)CC(C)CC3C)c3nc(-c4ccc(C)c(NS(=O)Oc5cc(C)ccc5OCCCCCCCC)c4)nn32)cc1.[H]/N=C(/CC(C)c1nc2n(n1)N=C(C)/C2=N\c1ccc(N(C)CCO)cc1C)OCCCCCC
InChIInChI=1S/C49H62N8O5S.C39H52ClN5O6S.C38H48ClN5O6S.C37H54ClN3O4.C30H40N8O3S.C27H23Cl4N5O2.C25H37N7O2.C9H12O/c1-10-12-13-14-15-16-27-59-42-24-17-33(3)30-43(42)62-63(58)55-41-31-38(19-18-35(41)5)47-53-49-46(61-32-60-45-36(6)28-34(4)29-37(45)7)44(51-9)48(57(49)54-47)52-39-20-22-40(23-21-39)56(11-2)26-25-50-8;1-10-12-13-34(51-33-19-14-25(3)22-27(33)5)37(47)42-28-15-17-30(40)32(24-28)44-38(48)35(36(46)39(6,7)8)43-31-18-16-29(23-26(31)4)45(11-2)21-20-41-52(9,49)50;1-8-32(50-33-16-11-24(4)21-26(33)6)36(46)41-27-12-14-29(39)31(23-27)43-37(47)34(35(45)38(9-2)17-18-38)42-30-15-13-28(22-25(30)5)44(10-3)20-19-40-51(7,48)49;1-8-11-12-13-14-15-16-17-18-19-24-45-36(44)28-20-22-30(38)32(26-28)40-35(43)33(34(42)37(5,6)7)39-31-23-21-29(25-27(31)4)41(9-2)10-3;1-8-10-25(39)32-22-13-11-21(12-14-22)28-34-29-26(27(30(4,5)6)35-38(29)36-28)33-24-16-15-23(19-20(24)3)37(9-2)18-17-31-42(7,40)41;1-4-35(5-2)18-9-7-17(8-10-18)32-23-25(33-26(37)19-12-15(3)6-11-20(19)29)34-36(27(23)38)24-21(30)13-16(28)14-22(24)31;1-6-7-8-9-14-34-22(26)16-18(3)24-28-25-23(19(4)29-32(25)30-24)27-21-11-10-20(15-17(21)2)31(5)12-13-33;1-7-4-5-9(10-3)8(2)6-7/h17-24,30-31,34,36-37,45,55H,10-16,25-29,32H2,1-7H3;14-19,22-24,34,41H,10-13,20-21H2,1-9H3,(H,42,47)(H,44,48);11-16,21-23,32,40H,8-10,17-20H2,1-7H3,(H,41,46)(H,43,47);20-23,25-26H,8-19,24H2,1-7H3,(H,40,43);11-16,19,31H,8-10,17-18H2,1-7H3,(H,32,39);6-14H,4-5H2,1-3H3,(H,33,34,37);10-11,15,18,26,33H,6-9,12-14,16H2,1-5H3;4-6H,1-3H3/b52-48+;43-35+;42-34-;39-33+;33-26-;32-23-;26-22-,27-23+;
InChIKeyGUNBTBBDHZBUQX-KKIVKEGNSA-N
MW4796.12 g/mol
LogP54.53
Rot. Bonds105

About N-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene

N-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene (PubChem CID 158370183) has the molecular formula C254H328Cl7N41O29S4 and a molecular weight of 4796.12 g/mol. Its IUPAC name is N-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene.

Molecular Properties

Compound NameN-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene
PubChem CID158370183
Molecular FormulaC254H328Cl7N41O29S4
Molecular Weight4796.12 g/mol
Exact Mass4789.22
IUPAC NameN-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)/C(=N\c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(=O)C2(CC)CC2)c1.CCCC(=O)Nc1ccc(-c2nc3n(n2)N=C(C(C)(C)C)/C3=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)cc1.CCCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(=O)C(C)(C)C)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CC)cc2C)C(=O)C(C)(C)C)c1.CCN(CC)c1ccc(/N=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cc(C)ccc2Cl)cc1.COc1ccc(C)cc1C.[C-]#[N+]CCN(CC)c1ccc(/N=C2\C([N+]#[C-])=C(OCOC3C(C)CC(C)CC3C)c3nc(-c4ccc(C)c(NS(=O)Oc5cc(C)ccc5OCCCCCCCC)c4)nn32)cc1.[H]/N=C(/CC(C)c1nc2n(n1)N=C(C)/C2=N\c1ccc(N(C)CCO)cc1C)OCCCCCC
InChIInChI=1S/C49H62N8O5S.C39H52ClN5O6S.C38H48ClN5O6S.C37H54ClN3O4.C30H40N8O3S.C27H23Cl4N5O2.C25H37N7O2.C9H12O/c1-10-12-13-14-15-16-27-59-42-24-17-33(3)30-43(42)62-63(58)55-41-31-38(19-18-35(41)5)47-53-49-46(61-32-60-45-36(6)28-34(4)29-37(45)7)44(51-9)48(57(49)54-47)52-39-20-22-40(23-21-39)56(11-2)26-25-50-8;1-10-12-13-34(51-33-19-14-25(3)22-27(33)5)37(47)42-28-15-17-30(40)32(24-28)44-38(48)35(36(46)39(6,7)8)43-31-18-16-29(23-26(31)4)45(11-2)21-20-41-52(9,49)50;1-8-32(50-33-16-11-24(4)21-26(33)6)36(46)41-27-12-14-29(39)31(23-27)43-37(47)34(35(45)38(9-2)17-18-38)42-30-15-13-28(22-25(30)5)44(10-3)20-19-40-51(7,48)49;1-8-11-12-13-14-15-16-17-18-19-24-45-36(44)28-20-22-30(38)32(26-28)40-35(43)33(34(42)37(5,6)7)39-31-23-21-29(25-27(31)4)41(9-2)10-3;1-8-10-25(39)32-22-13-11-21(12-14-22)28-34-29-26(27(30(4,5)6)35-38(29)36-28)33-24-16-15-23(19-20(24)3)37(9-2)18-17-31-42(7,40)41;1-4-35(5-2)18-9-7-17(8-10-18)32-23-25(33-26(37)19-12-15(3)6-11-20(19)29)34-36(27(23)38)24-21(30)13-16(28)14-22(24)31;1-6-7-8-9-14-34-22(26)16-18(3)24-28-25-23(19(4)29-32(25)30-24)27-21-11-10-20(15-17(21)2)31(5)12-13-33;1-7-4-5-9(10-3)8(2)6-7/h17-24,30-31,34,36-37,45,55H,10-16,25-29,32H2,1-7H3;14-19,22-24,34,41H,10-13,20-21H2,1-9H3,(H,42,47)(H,44,48);11-16,21-23,32,40H,8-10,17-20H2,1-7H3,(H,41,46)(H,43,47);20-23,25-26H,8-19,24H2,1-7H3,(H,40,43);11-16,19,31H,8-10,17-18H2,1-7H3,(H,32,39);6-14H,4-5H2,1-3H3,(H,33,34,37);10-11,15,18,26,33H,6-9,12-14,16H2,1-5H3;4-6H,1-3H3/b52-48+;43-35+;42-34-;39-33+;33-26-;32-23-;26-22-,27-23+;
InChIKeyGUNBTBBDHZBUQX-KKIVKEGNSA-N
XLogP54.53
TPSA834.18 Ų
H-Bond Donors13
H-Bond Acceptors56
Rotatable Bonds105
Heavy Atoms335
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004796.12
LogP ≤ 554.53
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1056

Analyze N-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene?
The IUPAC name of N-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene (CID 158370183) is N-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene.
What is the SMILES notation for N-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene?
The canonical SMILES for N-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene is CCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)/C(=N\c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(=O)C2(CC)CC2)c1.CCCC(=O)Nc1ccc(-c2nc3n(n2)N=C(C(C)(C)C)/C3=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)cc1.CCCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(=O)C(C)(C)C)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CC)cc2C)C(=O)C(C)(C)C)c1.CCN(CC)c1ccc(/N=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cc(C)ccc2Cl)cc1.COc1ccc(C)cc1C.[C-]#[N+]CCN(CC)c1ccc(/N=C2\C([N+]#[C-])=C(OCOC3C(C)CC(C)CC3C)c3nc(-c4ccc(C)c(NS(=O)Oc5cc(C)ccc5OCCCCCCCC)c4)nn32)cc1.[H]/N=C(/CC(C)c1nc2n(n1)N=C(C)/C2=N\c1ccc(N(C)CCO)cc1C)OCCCCCC.
What is the InChIKey of N-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene?
The InChIKey is GUNBTBBDHZBUQX-KKIVKEGNSA-N. The full InChI is InChI=1S/C49H62N8O5S.C39H52ClN5O6S.C38H48ClN5O6S.C37H54ClN3O4.C30H40N8O3S.C27H23Cl4N5O2.C25H37N7O2.C9H12O/c1-10-12-13-14-15-16-27-59-42-24-17-33(3)30-43(42)62-63(58)55-41-31-38(19-18-35(41)5)47-53-49-46(61-32-60-45-36(6)28-34(4)29-37(45)7)44(51-9)48(57(49)54-47)52-39-20-22-40(23-21-39)56(11-2)26-25-50-8;1-10-12-13-34(51-33-19-14-25(3)22-27(33)5)37(47)42-28-15-17-30(40)32(24-28)44-38(48)35(36(46)39(6,7)8)43-31-18-16-29(23-26(31)4)45(11-2)21-20-41-52(9,49)50;1-8-32(50-33-16-11-24(4)21-26(33)6)36(46)41-27-12-14-29(39)31(23-27)43-37(47)34(35(45)38(9-2)17-18-38)42-30-15-13-28(22-25(30)5)44(10-3)20-19-40-51(7,48)49;1-8-11-12-13-14-15-16-17-18-19-24-45-36(44)28-20-22-30(38)32(26-28)40-35(43)33(34(42)37(5,6)7)39-31-23-21-29(25-27(31)4)41(9-2)10-3;1-8-10-25(39)32-22-13-11-21(12-14-22)28-34-29-26(27(30(4,5)6)35-38(29)36-28)33-24-16-15-23(19-20(24)3)37(9-2)18-17-31-42(7,40)41;1-4-35(5-2)18-9-7-17(8-10-18)32-23-25(33-26(37)19-12-15(3)6-11-20(19)29)34-36(27(23)38)24-21(30)13-16(28)14-22(24)31;1-6-7-8-9-14-34-22(26)16-18(3)24-28-25-23(19(4)29-32(25)30-24)27-21-11-10-20(15-17(21)2)31(5)12-13-33;1-7-4-5-9(10-3)8(2)6-7/h17-24,30-31,34,36-37,45,55H,10-16,25-29,32H2,1-7H3;14-19,22-24,34,41H,10-13,20-21H2,1-9H3,(H,42,47)(H,44,48);11-16,21-23,32,40H,8-10,17-20H2,1-7H3,(H,41,46)(H,43,47);20-23,25-26H,8-19,24H2,1-7H3,(H,40,43);11-16,19,31H,8-10,17-18H2,1-7H3,(H,32,39);6-14H,4-5H2,1-3H3,(H,33,34,37);10-11,15,18,26,33H,6-9,12-14,16H2,1-5H3;4-6H,1-3H3/b52-48+;43-35+;42-34-;39-33+;33-26-;32-23-;26-22-,27-23+;.
What are the key properties of N-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene?
N-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene has a molecular weight of 4796.12 g/mol, XLogP of 54.53, 105 rotatable bonds, 13 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene is sourced from PubChem (CID 158370183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).