5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen

C149H150Cl5F3N16O26S11 — CID 160895695

IUPAC5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen
SMILESCOc1cccc(N2CCN(C(=O)c3ccc4c(c3)[C@@H](NS(=O)(=O)c3sc5ccc(Cl)cc5c3C)[C@H](O)C(C)(C)O4)CC2)c1.Cc1c(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(C)c4ccccc4)ccc3OC(C)(C)[C@H]2O)sc2ccc(Cl)cc12.Cc1c(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4cc(-c5ccccc5)[nH]n4)ccc3OC(C)(C)[C@H]2O)sc2ccc(Cl)cc12.Cc1c(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4ccccc4CN(C)C4CCCCC4)ccc3OC(C)(C)[C@H]2O)sc2ccc(Cl)cc12.Cc1c(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4nnc(C(F)(F)F)s4)ccc3OC(C)(C)[C@H]2O)sc2ccc(Cl)cc12.[H][H]
InChIInChI=1S/C35H40ClN3O5S2.C32H34ClN3O6S2.C30H27ClN4O5S2.C28H27ClN2O5S2.C24H20ClF3N4O5S3.H2/c1-21-26-19-24(36)15-17-30(26)45-34(21)46(42,43)38-31-27-18-22(14-16-29(27)44-35(2,3)32(31)40)33(41)37-28-13-9-8-10-23(28)20-39(4)25-11-6-5-7-12-25;1-19-24-17-21(33)9-11-27(24)43-31(19)44(39,40)34-28-25-16-20(8-10-26(25)42-32(2,3)29(28)37)30(38)36-14-12-35(13-15-36)22-6-5-7-23(18-22)41-4;1-16-20-14-19(31)10-12-24(20)41-29(16)42(38,39)35-26-21-13-18(9-11-23(21)40-30(2,3)27(26)36)28(37)32-25-15-22(33-34-25)17-7-5-4-6-8-17;1-16-20-15-18(29)11-13-23(20)37-27(16)38(34,35)30-24-21-14-17(10-12-22(21)36-28(2,3)25(24)32)26(33)31(4)19-8-6-5-7-9-19;1-10-13-9-12(25)5-7-16(13)38-20(10)40(35,36)32-17-14-8-11(4-6-15(14)37-23(2,3)18(17)33)19(34)29-22-31-30-21(39-22)24(26,27)28;/h8-10,13-19,25,31-32,38,40H,5-7,11-12,20H2,1-4H3,(H,37,41);5-11,16-18,28-29,34,37H,12-15H2,1-4H3;4-15,26-27,35-36H,1-3H3,(H2,32,33,34,37);5-15,24-25,30,32H,1-4H3;4-9,17-18,32-33H,1-3H3,(H,29,31,34);1H/t31-,32+;28-,29+;26-,27+;24-,25+;17-,18+;/m11111./s1
InChIKeySOVQNDBMKSDJAD-JHZVARCLSA-N
MW3167.92 g/mol
LogP30.35
Rot. Bonds30

About 5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen

5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen (PubChem CID 160895695) has the molecular formula C149H150Cl5F3N16O26S11 and a molecular weight of 3167.92 g/mol. Its IUPAC name is 5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen
PubChem CID160895695
Molecular FormulaC149H150Cl5F3N16O26S11
Molecular Weight3167.92 g/mol
Exact Mass3162.62
IUPAC Name5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen
SMILESCOc1cccc(N2CCN(C(=O)c3ccc4c(c3)[C@@H](NS(=O)(=O)c3sc5ccc(Cl)cc5c3C)[C@H](O)C(C)(C)O4)CC2)c1.Cc1c(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(C)c4ccccc4)ccc3OC(C)(C)[C@H]2O)sc2ccc(Cl)cc12.Cc1c(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4cc(-c5ccccc5)[nH]n4)ccc3OC(C)(C)[C@H]2O)sc2ccc(Cl)cc12.Cc1c(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4ccccc4CN(C)C4CCCCC4)ccc3OC(C)(C)[C@H]2O)sc2ccc(Cl)cc12.Cc1c(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4nnc(C(F)(F)F)s4)ccc3OC(C)(C)[C@H]2O)sc2ccc(Cl)cc12.[H][H]
InChIInChI=1S/C35H40ClN3O5S2.C32H34ClN3O6S2.C30H27ClN4O5S2.C28H27ClN2O5S2.C24H20ClF3N4O5S3.H2/c1-21-26-19-24(36)15-17-30(26)45-34(21)46(42,43)38-31-27-18-22(14-16-29(27)44-35(2,3)32(31)40)33(41)37-28-13-9-8-10-23(28)20-39(4)25-11-6-5-7-12-25;1-19-24-17-21(33)9-11-27(24)43-31(19)44(39,40)34-28-25-16-20(8-10-26(25)42-32(2,3)29(28)37)30(38)36-14-12-35(13-15-36)22-6-5-7-23(18-22)41-4;1-16-20-14-19(31)10-12-24(20)41-29(16)42(38,39)35-26-21-13-18(9-11-23(21)40-30(2,3)27(26)36)28(37)32-25-15-22(33-34-25)17-7-5-4-6-8-17;1-16-20-15-18(29)11-13-23(20)37-27(16)38(34,35)30-24-21-14-17(10-12-22(21)36-28(2,3)25(24)32)26(33)31(4)19-8-6-5-7-9-19;1-10-13-9-12(25)5-7-16(13)38-20(10)40(35,36)32-17-14-8-11(4-6-15(14)37-23(2,3)18(17)33)19(34)29-22-31-30-21(39-22)24(26,27)28;/h8-10,13-19,25,31-32,38,40H,5-7,11-12,20H2,1-4H3,(H,37,41);5-11,16-18,28-29,34,37H,12-15H2,1-4H3;4-15,26-27,35-36H,1-3H3,(H2,32,33,34,37);5-15,24-25,30,32H,1-4H3;4-9,17-18,32-33H,1-3H3,(H,29,31,34);1H/t31-,32+;28-,29+;26-,27+;24-,25+;17-,18+;/m11111./s1
InChIKeySOVQNDBMKSDJAD-JHZVARCLSA-N
XLogP30.35
TPSA576.24 Ų
H-Bond Donors14
H-Bond Acceptors37
Rotatable Bonds30
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003167.92
LogP ≤ 530.35
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1037

Analyze 5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen?
The IUPAC name of 5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen (CID 160895695) is 5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen.
What is the SMILES notation for 5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen?
The canonical SMILES for 5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen is COc1cccc(N2CCN(C(=O)c3ccc4c(c3)[C@@H](NS(=O)(=O)c3sc5ccc(Cl)cc5c3C)[C@H](O)C(C)(C)O4)CC2)c1.Cc1c(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(C)c4ccccc4)ccc3OC(C)(C)[C@H]2O)sc2ccc(Cl)cc12.Cc1c(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4cc(-c5ccccc5)[nH]n4)ccc3OC(C)(C)[C@H]2O)sc2ccc(Cl)cc12.Cc1c(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4ccccc4CN(C)C4CCCCC4)ccc3OC(C)(C)[C@H]2O)sc2ccc(Cl)cc12.Cc1c(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4nnc(C(F)(F)F)s4)ccc3OC(C)(C)[C@H]2O)sc2ccc(Cl)cc12.[H][H].
What is the InChIKey of 5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen?
The InChIKey is SOVQNDBMKSDJAD-JHZVARCLSA-N. The full InChI is InChI=1S/C35H40ClN3O5S2.C32H34ClN3O6S2.C30H27ClN4O5S2.C28H27ClN2O5S2.C24H20ClF3N4O5S3.H2/c1-21-26-19-24(36)15-17-30(26)45-34(21)46(42,43)38-31-27-18-22(14-16-29(27)44-35(2,3)32(31)40)33(41)37-28-13-9-8-10-23(28)20-39(4)25-11-6-5-7-12-25;1-19-24-17-21(33)9-11-27(24)43-31(19)44(39,40)34-28-25-16-20(8-10-26(25)42-32(2,3)29(28)37)30(38)36-14-12-35(13-15-36)22-6-5-7-23(18-22)41-4;1-16-20-14-19(31)10-12-24(20)41-29(16)42(38,39)35-26-21-13-18(9-11-23(21)40-30(2,3)27(26)36)28(37)32-25-15-22(33-34-25)17-7-5-4-6-8-17;1-16-20-15-18(29)11-13-23(20)37-27(16)38(34,35)30-24-21-14-17(10-12-22(21)36-28(2,3)25(24)32)26(33)31(4)19-8-6-5-7-9-19;1-10-13-9-12(25)5-7-16(13)38-20(10)40(35,36)32-17-14-8-11(4-6-15(14)37-23(2,3)18(17)33)19(34)29-22-31-30-21(39-22)24(26,27)28;/h8-10,13-19,25,31-32,38,40H,5-7,11-12,20H2,1-4H3,(H,37,41);5-11,16-18,28-29,34,37H,12-15H2,1-4H3;4-15,26-27,35-36H,1-3H3,(H2,32,33,34,37);5-15,24-25,30,32H,1-4H3;4-9,17-18,32-33H,1-3H3,(H,29,31,34);1H/t31-,32+;28-,29+;26-,27+;24-,25+;17-,18+;/m11111./s1.
What are the key properties of 5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen?
5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen has a molecular weight of 3167.92 g/mol, XLogP of 30.35, 30 rotatable bonds, 14 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S,4R)-3-hydroxy-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-1-benzothiophene-2-sulfonamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydrochromene-6-carboxamide;(3S,4R)-4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-phenyl-3,4-dihydrochromene-6-carboxamide;molecular hydrogen is sourced from PubChem (CID 160895695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).