4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide

C31H31ClN2O4S — CID 99939658

IUPAC4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
SMILESCC[C@H](NC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C31H31ClN2O4S/c1-4-29(24-15-18-27(38-3)19-16-24)33-31(35)25-13-11-23(12-14-25)21-34(30-20-26(32)17-10-22(30)2)39(36,37)28-8-6-5-7-9-28/h5-20,29H,4,21H2,1-3H3,(H,33,35)/t29-/m0/s1
InChIKeyZTSNJFNTNPLHMS-LJAQVGFWSA-N
MW563.12 g/mol
LogP6.93
Rot. Bonds10

About 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide (PubChem CID 99939658) has the molecular formula C31H31ClN2O4S and a molecular weight of 563.12 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
PubChem CID99939658
Molecular FormulaC31H31ClN2O4S
Molecular Weight563.12 g/mol
Exact Mass562.17
IUPAC Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
SMILESCC[C@H](NC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C31H31ClN2O4S/c1-4-29(24-15-18-27(38-3)19-16-24)33-31(35)25-13-11-23(12-14-25)21-34(30-20-26(32)17-10-22(30)2)39(36,37)28-8-6-5-7-9-28/h5-20,29H,4,21H2,1-3H3,(H,33,35)/t29-/m0/s1
InChIKeyZTSNJFNTNPLHMS-LJAQVGFWSA-N
XLogP6.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.12
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 94864600
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43876590
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125103296
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132750280
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 92676327
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide
CID 124539918
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(1-phenylpropyl)acetamide
CID 43902090
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(2-methylphenyl)benzamide
CID 2262442
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(1-phenylpropyl)benzamide
CID 43876399
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 43877159
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 99941642
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide
CID 99644429

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide (CID 99939658) is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide is CC[C@H](NC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1)c1ccc(OC)cc1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide?
The InChIKey is ZTSNJFNTNPLHMS-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H31ClN2O4S/c1-4-29(24-15-18-27(38-3)19-16-24)33-31(35)25-13-11-23(12-14-25)21-34(30-20-26(32)17-10-22(30)2)39(36,37)28-8-6-5-7-9-28/h5-20,29H,4,21H2,1-3H3,(H,33,35)/t29-/m0/s1.
What are the key properties of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide?
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide has a molecular weight of 563.12 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide is sourced from PubChem (CID 99939658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).