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

C27H31N3O4S — CID 21372461

IUPAC2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]amino]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N3O4S/c1-4-5-18-28-27(32)23-15-9-10-16-24(23)29-26(31)19-30(25-17-11-12-20(2)21(25)3)35(33,34)22-13-7-6-8-14-22/h6-17H,4-5,18-19H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyMODBNPOEJBEUMI-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.67
Rot. Bonds10

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

2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]amino]-N-butylbenzamide (PubChem CID 21372461) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]amino]-N-butylbenzamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]amino]-N-butylbenzamide
PubChem CID21372461
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]amino]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N3O4S/c1-4-5-18-28-27(32)23-15-9-10-16-24(23)29-26(31)19-30(25-17-11-12-20(2)21(25)3)35(33,34)22-13-7-6-8-14-22/h6-17H,4-5,18-19H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyMODBNPOEJBEUMI-UHFFFAOYSA-N
XLogP4.67
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbenzamide
CID 21371690
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]amino]-N-butylbenzamide
CID 21371714
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(2,3-dimethylphenyl)acetamide
CID 1311343
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(2-methylphenyl)acetamide
CID 1334553
N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzamide
CID 2301813
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-N-propylbenzamide
CID 21372646
N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide
CID 126276494
N-butyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide
CID 21372544
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126126509
N-butyl-2-[[2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]acetyl]amino]benzamide
CID 30271289
N-benzyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126029957
N-butyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 21372765

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]amino]-N-butylbenzamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]amino]-N-butylbenzamide (CID 21372461) is 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]amino]-N-butylbenzamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]amino]-N-butylbenzamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]amino]-N-butylbenzamide is CCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]amino]-N-butylbenzamide?
The InChIKey is MODBNPOEJBEUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-4-5-18-28-27(32)23-15-9-10-16-24(23)29-26(31)19-30(25-17-11-12-20(2)21(25)3)35(33,34)22-13-7-6-8-14-22/h6-17H,4-5,18-19H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]amino]-N-butylbenzamide?
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]amino]-N-butylbenzamide has a molecular weight of 493.63 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]amino]-N-butylbenzamide is sourced from PubChem (CID 21372461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).