2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide

C30H29N3O4S — CID 4619682

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide
SMILESCc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C30H29N3O4S/c1-22-17-23(2)19-25(18-22)33(38(36,37)26-13-7-4-8-14-26)21-29(34)32-28-16-10-9-15-27(28)30(35)31-20-24-11-5-3-6-12-24/h3-19H,20-21H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyIPSBOZYPTLVERX-UHFFFAOYSA-N
MW527.65 g/mol
LogP5.07
Rot. Bonds9

About 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide

2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide (PubChem CID 4619682) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide
PubChem CID4619682
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide
SMILESCc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C30H29N3O4S/c1-22-17-23(2)19-25(18-22)33(38(36,37)26-13-7-4-8-14-26)21-29(34)32-28-16-10-9-15-27(28)30(35)31-20-24-11-5-3-6-12-24/h3-19H,20-21H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyIPSBOZYPTLVERX-UHFFFAOYSA-N
XLogP5.07
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 ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126032362
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-benzylbenzamide
CID 126032953
N-benzyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 23823171
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126126465
N-benzyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126029957
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide
CID 126035787
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(4-fluorophenyl)methyl]acetamide
CID 28635589
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-benzylbenzamide
CID 126035791
N-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126034218
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]amino]-N-butylbenzamide
CID 21371714
N-benzyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126031358
N-benzyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126031695

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide (CID 4619682) is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide is Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide?
The InChIKey is IPSBOZYPTLVERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-22-17-23(2)19-25(18-22)33(38(36,37)26-13-7-4-8-14-26)21-29(34)32-28-16-10-9-15-27(28)30(35)31-20-24-11-5-3-6-12-24/h3-19H,20-21H2,1-2H3,(H,31,35)(H,32,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide has a molecular weight of 527.65 g/mol, XLogP of 5.07, 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)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide is sourced from PubChem (CID 4619682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).