4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide

C27H24N2O3S — CID 1100953

IUPAC4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide
SMILESO=C(NCc1ccccc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H24N2O3S/c30-27(28-20-22-10-4-1-5-11-22)24-18-16-23(17-19-24)21-29(25-12-6-2-7-13-25)33(31,32)26-14-8-3-9-15-26/h1-19H,20-21H2,(H,28,30)
InChIKeyJRZOAKZIFHLVCH-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.01
Rot. Bonds8

About 4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide

4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide (PubChem CID 1100953) has the molecular formula C27H24N2O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide
PubChem CID1100953
Molecular FormulaC27H24N2O3S
Molecular Weight456.57 g/mol
Exact Mass456.15
IUPAC Name4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide
SMILESO=C(NCc1ccccc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H24N2O3S/c30-27(28-20-22-10-4-1-5-11-22)24-18-16-23(17-19-24)21-29(25-12-6-2-7-13-25)33(31,32)26-14-8-3-9-15-26/h1-19H,20-21H2,(H,28,30)
InChIKeyJRZOAKZIFHLVCH-UHFFFAOYSA-N
XLogP5.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 92679889
4-[[N-(benzenesulfonyl)anilino]methyl]-N-propylbenzamide
CID 4239264
4-[ethyl(phenyl)sulfamoyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 2093106
N-[(4-methoxyphenyl)methyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1118173
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(3,4-difluorophenyl)benzamide
CID 1297380
4-[(N-methylsulfonylanilino)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 1107721
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2-phenylsulfanylphenyl)benzamide
CID 126271468
N-[(4-methylphenyl)methyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 4801142
4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767156
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 94019026
4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid
CID 67529306
N-(2-methylpropyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1106193

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide (CID 1100953) is 4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide is O=C(NCc1ccccc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide?
The InChIKey is JRZOAKZIFHLVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3S/c30-27(28-20-22-10-4-1-5-11-22)24-18-16-23(17-19-24)21-29(25-12-6-2-7-13-25)33(31,32)26-14-8-3-9-15-26/h1-19H,20-21H2,(H,28,30).
What are the key properties of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide?
4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide has a molecular weight of 456.57 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide is sourced from PubChem (CID 1100953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).