2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

C30H29N3O4S — CID 126136076

IUPAC2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H29N3O4S/c1-22-13-9-12-20-28(22)33(38(36,37)25-16-7-4-8-17-25)21-29(34)32-27-19-11-10-18-26(27)30(35)31-23(2)24-14-5-3-6-15-24/h3-20,23H,21H2,1-2H3,(H,31,35)(H,32,34)/t23-/m0/s1
InChIKeyUTLQVHMXYXRCQF-QHCPKHFHSA-N
MW527.65 g/mol
LogP5.32
Rot. Bonds9

About 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 126136076) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID126136076
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H29N3O4S/c1-22-13-9-12-20-28(22)33(38(36,37)25-16-7-4-8-17-25)21-29(34)32-27-19-11-10-18-26(27)30(35)31-23(2)24-14-5-3-6-15-24/h3-20,23H,21H2,1-2H3,(H,31,35)(H,32,34)/t23-/m0/s1
InChIKeyUTLQVHMXYXRCQF-QHCPKHFHSA-N
XLogP5.32
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 2430647
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126128321
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126132729
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126182722
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126132732
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126144509
2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40736677
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(2-propan-2-ylphenyl)acetamide
CID 2111548
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(1R)-1-phenylethyl]acetamide
CID 2271193
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 1296650
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126118406
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126154147

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (CID 126136076) is 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is UTLQVHMXYXRCQF-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-22-13-9-12-20-28(22)33(38(36,37)25-16-7-4-8-17-25)21-29(34)32-27-19-11-10-18-26(27)30(35)31-23(2)24-14-5-3-6-15-24/h3-20,23H,21H2,1-2H3,(H,31,35)(H,32,34)/t23-/m0/s1.
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 527.65 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 126136076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).