2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

C31H30ClN3O5S — CID 126126194

IUPAC2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H30ClN3O5S/c1-21-13-16-25(17-14-21)41(38,39)35(28-19-24(32)15-18-29(28)40-3)20-30(36)34-27-12-8-7-11-26(27)31(37)33-22(2)23-9-5-4-6-10-23/h4-19,22H,20H2,1-3H3,(H,33,37)(H,34,36)/t22-/m0/s1
InChIKeyUPEOVXCIQGYJHE-QFIPXVFZSA-N
MW592.12 g/mol
LogP5.98
Rot. Bonds10

About 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 126126194) has the molecular formula C31H30ClN3O5S and a molecular weight of 592.12 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID126126194
Molecular FormulaC31H30ClN3O5S
Molecular Weight592.12 g/mol
Exact Mass591.16
IUPAC Name2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H30ClN3O5S/c1-21-13-16-25(17-14-21)41(38,39)35(28-19-24(32)15-18-29(28)40-3)20-30(36)34-27-12-8-7-11-26(27)31(37)33-22(2)23-9-5-4-6-10-23/h4-19,22H,20H2,1-3H3,(H,33,37)(H,34,36)/t22-/m0/s1
InChIKeyUPEOVXCIQGYJHE-QFIPXVFZSA-N
XLogP5.98
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.12
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide with MolForge

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126128321
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 2430647
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43902052
N-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126034218
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 124549969
2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40736677
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126139167
N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide
CID 126121734
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126144509
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126154147
ethyl 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]benzoate
CID 1372928
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 92681700

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (CID 126126194) is 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is UPEOVXCIQGYJHE-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H30ClN3O5S/c1-21-13-16-25(17-14-21)41(38,39)35(28-19-24(32)15-18-29(28)40-3)20-30(36)34-27-12-8-7-11-26(27)31(37)33-22(2)23-9-5-4-6-10-23/h4-19,22H,20H2,1-3H3,(H,33,37)(H,34,36)/t22-/m0/s1.
What are the key properties of 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 592.12 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 126126194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).