2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide

C31H31N3O5S — CID 126154147

IUPAC2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H31N3O5S/c1-22-13-15-25(16-14-22)34(40(37,38)27-19-17-26(39-3)18-20-27)21-30(35)33-29-12-8-7-11-28(29)31(36)32-23(2)24-9-5-4-6-10-24/h4-20,23H,21H2,1-3H3,(H,32,36)(H,33,35)/t23-/m1/s1
InChIKeyWRBFHKJTSVITSF-HSZRJFAPSA-N
MW557.67 g/mol
LogP5.33
Rot. Bonds10

About 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide

2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 126154147) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
PubChem CID126154147
Molecular FormulaC31H31N3O5S
Molecular Weight557.67 g/mol
Exact Mass557.20
IUPAC Name2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H31N3O5S/c1-22-13-15-25(16-14-22)34(40(37,38)27-19-17-26(39-3)18-20-27)21-30(35)33-29-12-8-7-11-28(29)31(36)32-23(2)24-9-5-4-6-10-24/h4-20,23H,21H2,1-3H3,(H,32,36)(H,33,35)/t23-/m1/s1
InChIKeyWRBFHKJTSVITSF-HSZRJFAPSA-N
XLogP5.33
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 94855065
2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40736677
2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 126034892
2-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 31471529
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 30303633
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126182722
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126144509
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 124549969
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126128321
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126126194
2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126145348
N-butyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide
CID 21372544

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide (CID 126154147) is 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is WRBFHKJTSVITSF-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-22-13-15-25(16-14-22)34(40(37,38)27-19-17-26(39-3)18-20-27)21-30(35)33-29-12-8-7-11-28(29)31(36)32-23(2)24-9-5-4-6-10-24/h4-20,23H,21H2,1-3H3,(H,32,36)(H,33,35)/t23-/m1/s1.
What are the key properties of 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 557.67 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 126154147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).