4-[[3-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]benzamide

C35H32ClN3O7S2 — CID 22304997

IUPAC4-[[3-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]benzamide
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CNc4cc(Cl)cc(S(=O)(=O)c5ccccc5)c4C)cc3)cc2)c1
InChIInChI=1S/C35H32ClN3O7S2/c1-23-31(19-26(36)20-34(23)47(41,42)29-7-5-4-6-8-29)37-22-24-9-11-25(12-10-24)35(40)38-27-13-16-30(17-14-27)48(43,44)39-32-21-28(45-2)15-18-33(32)46-3/h4-21,37,39H,22H2,1-3H3,(H,38,40)
InChIKeyLPGYTKSYJMJWGM-UHFFFAOYSA-N
MW706.24 g/mol
LogP7.16
Rot. Bonds12

About 4-[[3-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]benzamide

4-[[3-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]benzamide (PubChem CID 22304997) has the molecular formula C35H32ClN3O7S2 and a molecular weight of 706.24 g/mol. Its IUPAC name is 4-[[3-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[[3-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]benzamide
PubChem CID22304997
Molecular FormulaC35H32ClN3O7S2
Molecular Weight706.24 g/mol
Exact Mass705.14
IUPAC Name4-[[3-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]benzamide
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CNc4cc(Cl)cc(S(=O)(=O)c5ccccc5)c4C)cc3)cc2)c1
InChIInChI=1S/C35H32ClN3O7S2/c1-23-31(19-26(36)20-34(23)47(41,42)29-7-5-4-6-8-29)37-22-24-9-11-25(12-10-24)35(40)38-27-13-16-30(17-14-27)48(43,44)39-32-21-28(45-2)15-18-33(32)46-3/h4-21,37,39H,22H2,1-3H3,(H,38,40)
InChIKeyLPGYTKSYJMJWGM-UHFFFAOYSA-N
XLogP7.16
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.24
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-(benzenesulfonamido)-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 126415575
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 99940107
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodobenzamide
CID 100513297
3-methoxy-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 2449372
3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxy-N-phenylbenzamide
CID 18626240
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 43876256
4-[benzenesulfonyl(methyl)amino]-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]benzamide
CID 1278404
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 43880378
4-(benzenesulfonamido)-N-(3-chloro-4-methoxyphenyl)benzamide
CID 2982933
4-(benzenesulfonamido)-2-chloro-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 43885917
4-(2,3-dihydroindol-1-ylmethyl)-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 43915643
4-[(2,3-dimethylphenyl)sulfamoyl]-N-(4-methoxyphenyl)benzamide
CID 9411974

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 4-[[3-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]benzamide (CID 22304997) is 4-[[3-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 4-[[3-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 4-[[3-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]benzamide is COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CNc4cc(Cl)cc(S(=O)(=O)c5ccccc5)c4C)cc3)cc2)c1.
What is the InChIKey of 4-[[3-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]benzamide?
The InChIKey is LPGYTKSYJMJWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN3O7S2/c1-23-31(19-26(36)20-34(23)47(41,42)29-7-5-4-6-8-29)37-22-24-9-11-25(12-10-24)35(40)38-27-13-16-30(17-14-27)48(43,44)39-32-21-28(45-2)15-18-33(32)46-3/h4-21,37,39H,22H2,1-3H3,(H,38,40).
What are the key properties of 4-[[3-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]benzamide?
4-[[3-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]benzamide has a molecular weight of 706.24 g/mol, XLogP of 7.16, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 22304997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).