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

C32H34ClN3O6S2 — CID 54331334

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
SMILESCOc1cccc(N2CCN(C(=O)c3ccc4c(c3)[C@@H](NS(=O)(=O)c3sc5ccc(Cl)cc5c3C)[C@H](O)C(C)(C)O4)CC2)c1
InChIInChI=1S/C32H34ClN3O6S2/c1-19-24-17-21(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/h5-11,16-18,28-29,34,37H,12-15H2,1-4H3/t28-,29+/m1/s1
InChIKeySYOGZVLECMTQMU-WDYNHAJCSA-N
MW656.23 g/mol
LogP5.39
Rot. Bonds6

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

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 (PubChem CID 54331334) has the molecular formula C32H34ClN3O6S2 and a molecular weight of 656.23 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.

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
PubChem CID54331334
Molecular FormulaC32H34ClN3O6S2
Molecular Weight656.23 g/mol
Exact Mass655.16
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
SMILESCOc1cccc(N2CCN(C(=O)c3ccc4c(c3)[C@@H](NS(=O)(=O)c3sc5ccc(Cl)cc5c3C)[C@H](O)C(C)(C)O4)CC2)c1
InChIInChI=1S/C32H34ClN3O6S2/c1-19-24-17-21(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/h5-11,16-18,28-29,34,37H,12-15H2,1-4H3/t28-,29+/m1/s1
InChIKeySYOGZVLECMTQMU-WDYNHAJCSA-N
XLogP5.39
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.23
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 with MolForge

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Related Compounds

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
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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?
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 (CID 54331334) 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.
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?
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 is COc1cccc(N2CCN(C(=O)c3ccc4c(c3)[C@@H](NS(=O)(=O)c3sc5ccc(Cl)cc5c3C)[C@H](O)C(C)(C)O4)CC2)c1.
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?
The InChIKey is SYOGZVLECMTQMU-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H34ClN3O6S2/c1-19-24-17-21(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/h5-11,16-18,28-29,34,37H,12-15H2,1-4H3/t28-,29+/m1/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?
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 has a molecular weight of 656.23 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 54331334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).