[2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate)

C258H278Cl10N46O42S12 — CID 159907741

IUPAC[2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate)
SMILESC.C.C.C.C.C.CC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.CC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.CC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(C)=O)c2C)-n2cnnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(C)=O)c2C)-n2cnnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(C)=O)c2C)-n2cnnc21.COc1cc(C(CC(=O)O)c2ccc(Cl)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)cc2nnn(C)c12.COc1cc(C(CC(=O)O)c2ccc(Cl)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)cc2nnn(C)c12.COc1cc(C(COC=O)c2ccc(C)c(CCS(C)(=O)=O)c2)cc2nnn(C)c12.COc1cc(C(COC=O)c2ccc(C)c(CNS(C)(=O)=O)c2)cc2nnn(C)c12.COc1cc(C(COC=O)c2ccc(Cl)c(CCS(C)(=O)=O)c2)cc2nnn(C)c12.COc1cc(C(COC=O)c2ccc(Cl)c(CNS(C)(=O)=O)c2)cc2nnn(C)c12
InChIInChI=1S/2C26H27ClN4O5S.C21H25N3O5S.3C20H17ClN4O3S.3C20H19ClN4OS.C20H22ClN3O5S.C20H24N4O5S.C19H21ClN4O5S.6CH4/c2*1-16-5-8-20(9-6-16)37(34,35)30(2)15-19-11-17(7-10-22(19)27)21(14-25(32)33)18-12-23-26(24(13-18)36-4)31(3)29-28-23;1-14-5-6-16(9-15(14)7-8-30(4,26)27)18(12-29-13-25)17-10-19-21(20(11-17)28-3)24(2)23-22-19;3*1-10-16-17(12-4-6-13(21)7-5-12)23-14(8-15(27)28-3)19-24-22-9-25(19)20(16)29-18(10)11(2)26;3*1-10(26)9-16-19-24-23-13(4)25(19)20-17(11(2)12(3)27-20)18(22-16)14-5-7-15(21)8-6-14;1-24-20-18(22-23-24)9-15(10-19(20)28-2)16(11-29-12-25)13-4-5-17(21)14(8-13)6-7-30(3,26)27;1-13-5-6-14(7-16(13)10-21-30(4,26)27)17(11-29-12-25)15-8-18-20(19(9-15)28-3)24(2)23-22-18;1-24-19-17(22-23-24)7-13(8-18(19)28-2)15(10-29-11-25)12-4-5-16(20)14(6-12)9-21-30(3,26)27;;;;;;/h2*5-13,21H,14-15H2,1-4H3,(H,32,33);5-6,9-11,13,18H,7-8,12H2,1-4H3;3*4-7,9,14H,8H2,1-3H3;3*5-8,16H,9H2,1-4H3;4-5,8-10,12,16H,6-7,11H2,1-3H3;5-9,12,17,21H,10-11H2,1-4H3;4-8,11,15,21H,9-10H2,1-3H3;6*1H4/t;;;3*14-;;;;;;;;;;;;/m...000............/s1
InChIKeyNWUFROTXQVINIC-INFNIGCUSA-N
MW5434.68 g/mol
LogP47.05
Rot. Bonds75

About [2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate)

[2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate) (PubChem CID 159907741) has the molecular formula C258H278Cl10N46O42S12 and a molecular weight of 5434.68 g/mol. Its IUPAC name is [2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate).

Molecular Properties

Compound Name[2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate)
PubChem CID159907741
Molecular FormulaC258H278Cl10N46O42S12
Molecular Weight5434.68 g/mol
Exact Mass5425.46
IUPAC Name[2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate)
SMILESC.C.C.C.C.C.CC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.CC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.CC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(C)=O)c2C)-n2cnnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(C)=O)c2C)-n2cnnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(C)=O)c2C)-n2cnnc21.COc1cc(C(CC(=O)O)c2ccc(Cl)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)cc2nnn(C)c12.COc1cc(C(CC(=O)O)c2ccc(Cl)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)cc2nnn(C)c12.COc1cc(C(COC=O)c2ccc(C)c(CCS(C)(=O)=O)c2)cc2nnn(C)c12.COc1cc(C(COC=O)c2ccc(C)c(CNS(C)(=O)=O)c2)cc2nnn(C)c12.COc1cc(C(COC=O)c2ccc(Cl)c(CCS(C)(=O)=O)c2)cc2nnn(C)c12.COc1cc(C(COC=O)c2ccc(Cl)c(CNS(C)(=O)=O)c2)cc2nnn(C)c12
InChIInChI=1S/2C26H27ClN4O5S.C21H25N3O5S.3C20H17ClN4O3S.3C20H19ClN4OS.C20H22ClN3O5S.C20H24N4O5S.C19H21ClN4O5S.6CH4/c2*1-16-5-8-20(9-6-16)37(34,35)30(2)15-19-11-17(7-10-22(19)27)21(14-25(32)33)18-12-23-26(24(13-18)36-4)31(3)29-28-23;1-14-5-6-16(9-15(14)7-8-30(4,26)27)18(12-29-13-25)17-10-19-21(20(11-17)28-3)24(2)23-22-19;3*1-10-16-17(12-4-6-13(21)7-5-12)23-14(8-15(27)28-3)19-24-22-9-25(19)20(16)29-18(10)11(2)26;3*1-10(26)9-16-19-24-23-13(4)25(19)20-17(11(2)12(3)27-20)18(22-16)14-5-7-15(21)8-6-14;1-24-20-18(22-23-24)9-15(10-19(20)28-2)16(11-29-12-25)13-4-5-17(21)14(8-13)6-7-30(3,26)27;1-13-5-6-14(7-16(13)10-21-30(4,26)27)17(11-29-12-25)15-8-18-20(19(9-15)28-3)24(2)23-22-18;1-24-19-17(22-23-24)7-13(8-18(19)28-2)15(10-29-11-25)12-4-5-16(20)14(6-12)9-21-30(3,26)27;;;;;;/h2*5-13,21H,14-15H2,1-4H3,(H,32,33);5-6,9-11,13,18H,7-8,12H2,1-4H3;3*4-7,9,14H,8H2,1-3H3;3*5-8,16H,9H2,1-4H3;4-5,8-10,12,16H,6-7,11H2,1-3H3;5-9,12,17,21H,10-11H2,1-4H3;4-8,11,15,21H,9-10H2,1-3H3;6*1H4/t;;;3*14-;;;;;;;;;;;;/m...000............/s1
InChIKeyNWUFROTXQVINIC-INFNIGCUSA-N
XLogP47.05
TPSA1094.56 Ų
H-Bond Donors4
H-Bond Acceptors88
Rotatable Bonds75
Heavy Atoms368
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005434.68
LogP ≤ 547.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1088

Analyze [2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate) with MolForge

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Related Compounds

3-[4-chloro-3-[[[(2R)-2-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclopentyl]sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
CID 146312635
3-[3-[[[2-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]cyclohexyl]sulfonylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
CID 166726329
3-[3-[[[4-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid
CID 166726108
(3S)-3-[3-[[(4R)-7-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
CID 162464545
(3R)-3-[3-[[(4R)-7-[6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
CID 146312657
ethyl (3S)-3-[3-[[(4R)-7-[6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 146312564
(3S)-3-[3-[[(4R)-7-[8-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-7-oxooctyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
CID 161431071
7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CID 77293347
(9R)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CID 121448870
1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane
CID 158874026
methyl 2-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 129177604
propan-2-yl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 127026883

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate)?
The IUPAC name of [2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate) (CID 159907741) is [2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate).
What is the SMILES notation for [2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate)?
The canonical SMILES for [2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate) is C.C.C.C.C.C.CC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.CC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.CC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(C)=O)c2C)-n2cnnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(C)=O)c2C)-n2cnnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(C)=O)c2C)-n2cnnc21.COc1cc(C(CC(=O)O)c2ccc(Cl)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)cc2nnn(C)c12.COc1cc(C(CC(=O)O)c2ccc(Cl)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)cc2nnn(C)c12.COc1cc(C(COC=O)c2ccc(C)c(CCS(C)(=O)=O)c2)cc2nnn(C)c12.COc1cc(C(COC=O)c2ccc(C)c(CNS(C)(=O)=O)c2)cc2nnn(C)c12.COc1cc(C(COC=O)c2ccc(Cl)c(CCS(C)(=O)=O)c2)cc2nnn(C)c12.COc1cc(C(COC=O)c2ccc(Cl)c(CNS(C)(=O)=O)c2)cc2nnn(C)c12.
What is the InChIKey of [2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate)?
The InChIKey is NWUFROTXQVINIC-INFNIGCUSA-N. The full InChI is InChI=1S/2C26H27ClN4O5S.C21H25N3O5S.3C20H17ClN4O3S.3C20H19ClN4OS.C20H22ClN3O5S.C20H24N4O5S.C19H21ClN4O5S.6CH4/c2*1-16-5-8-20(9-6-16)37(34,35)30(2)15-19-11-17(7-10-22(19)27)21(14-25(32)33)18-12-23-26(24(13-18)36-4)31(3)29-28-23;1-14-5-6-16(9-15(14)7-8-30(4,26)27)18(12-29-13-25)17-10-19-21(20(11-17)28-3)24(2)23-22-19;3*1-10-16-17(12-4-6-13(21)7-5-12)23-14(8-15(27)28-3)19-24-22-9-25(19)20(16)29-18(10)11(2)26;3*1-10(26)9-16-19-24-23-13(4)25(19)20-17(11(2)12(3)27-20)18(22-16)14-5-7-15(21)8-6-14;1-24-20-18(22-23-24)9-15(10-19(20)28-2)16(11-29-12-25)13-4-5-17(21)14(8-13)6-7-30(3,26)27;1-13-5-6-14(7-16(13)10-21-30(4,26)27)17(11-29-12-25)15-8-18-20(19(9-15)28-3)24(2)23-22-18;1-24-19-17(22-23-24)7-13(8-18(19)28-2)15(10-29-11-25)12-4-5-16(20)14(6-12)9-21-30(3,26)27;;;;;;/h2*5-13,21H,14-15H2,1-4H3,(H,32,33);5-6,9-11,13,18H,7-8,12H2,1-4H3;3*4-7,9,14H,8H2,1-3H3;3*5-8,16H,9H2,1-4H3;4-5,8-10,12,16H,6-7,11H2,1-3H3;5-9,12,17,21H,10-11H2,1-4H3;4-8,11,15,21H,9-10H2,1-3H3;6*1H4/t;;;3*14-;;;;;;;;;;;;/m...000............/s1.
What are the key properties of [2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate)?
[2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate) has a molecular weight of 5434.68 g/mol, XLogP of 47.05, 75 rotatable bonds, 4 hydrogen bond donors, and 88 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(methanesulfonamidomethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;bis(3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid);[2-[4-chloro-3-(2-methylsulfonylethyl)phenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;tris(1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one);methane;[2-[3-(methanesulfonamidomethyl)-4-methylphenyl]-2-(7-methoxy-1-methylbenzotriazol-5-yl)ethyl] formate;[2-(7-methoxy-1-methylbenzotriazol-5-yl)-2-[4-methyl-3-(2-methylsulfonylethyl)phenyl]ethyl] formate;tris(methyl 2-[(9S)-4-acetyl-7-(4-chlorophenyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate) is sourced from PubChem (CID 159907741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).