2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

C31H31N3O6S — CID 126144509

IUPAC2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C31H31N3O6S/c1-22(23-12-6-4-7-13-23)32-31(36)26-16-10-11-17-27(26)33-30(35)21-34(41(37,38)25-14-8-5-9-15-25)28-19-18-24(39-2)20-29(28)40-3/h4-20,22H,21H2,1-3H3,(H,32,36)(H,33,35)/t22-/m0/s1
InChIKeyZORFJBYWDPAKQN-QFIPXVFZSA-N
MW573.67 g/mol
LogP5.03
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 126144509) has the molecular formula C31H31N3O6S and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID126144509
Molecular FormulaC31H31N3O6S
Molecular Weight573.67 g/mol
Exact Mass573.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C31H31N3O6S/c1-22(23-12-6-4-7-13-23)32-31(36)26-16-10-11-17-27(26)33-30(35)21-34(41(37,38)25-14-8-5-9-15-25)28-19-18-24(39-2)20-29(28)40-3/h4-20,22H,21H2,1-3H3,(H,32,36)(H,33,35)/t22-/m0/s1
InChIKeyZORFJBYWDPAKQN-QFIPXVFZSA-N
XLogP5.03
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide with MolForge

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Related Compounds

2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40736677
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 126118710
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126128321
N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 94855055
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126154147
2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 94855065
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126136076
2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126123434
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126126194
2-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 31471529
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(1-phenylethyl)acetamide
CID 2889683
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 2430647

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (CID 126144509) is 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is ZORFJBYWDPAKQN-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H31N3O6S/c1-22(23-12-6-4-7-13-23)32-31(36)26-16-10-11-17-27(26)33-30(35)21-34(41(37,38)25-14-8-5-9-15-25)28-19-18-24(39-2)20-29(28)40-3/h4-20,22H,21H2,1-3H3,(H,32,36)(H,33,35)/t22-/m0/s1.
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 573.67 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 126144509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).