2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide

C31H28N4O3S — CID 99939946

IUPAC2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C31H28N4O3S/c1-24-11-17-28(18-12-24)39(37,38)35(22-26-7-3-2-4-8-26)30-10-6-5-9-29(30)31(36)33-21-25-13-15-27(16-14-25)34-20-19-32-23-34/h2-20,23H,21-22H2,1H3,(H,33,36)
InChIKeyHGJAJHCHQDHBOV-UHFFFAOYSA-N
MW536.66 g/mol
LogP5.51
Rot. Bonds9

About 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide (PubChem CID 99939946) has the molecular formula C31H28N4O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide
PubChem CID99939946
Molecular FormulaC31H28N4O3S
Molecular Weight536.66 g/mol
Exact Mass536.19
IUPAC Name2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C31H28N4O3S/c1-24-11-17-28(18-12-24)39(37,38)35(22-26-7-3-2-4-8-26)30-10-6-5-9-29(30)31(36)33-21-25-13-15-27(16-14-25)34-20-19-32-23-34/h2-20,23H,21-22H2,1H3,(H,33,36)
InChIKeyHGJAJHCHQDHBOV-UHFFFAOYSA-N
XLogP5.51
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 1235274
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 30307008
2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 30306242
N-[(4-imidazol-1-ylphenyl)methyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28580232
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 43907685
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 30303835
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 94862659
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 92675422
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-cyclopentylbenzamide
CID 1108722
2-[benzenesulfonyl(methyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 92679888
3-[benzenesulfonyl(benzyl)amino]-N-(4-imidazol-1-ylphenyl)benzamide
CID 46182680
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 125076660

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide?
The IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide (CID 99939946) is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide.
What is the SMILES notation for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide?
The canonical SMILES for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccc(-n3ccnc3)cc2)cc1.
What is the InChIKey of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide?
The InChIKey is HGJAJHCHQDHBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3S/c1-24-11-17-28(18-12-24)39(37,38)35(22-26-7-3-2-4-8-26)30-10-6-5-9-29(30)31(36)33-21-25-13-15-27(16-14-25)34-20-19-32-23-34/h2-20,23H,21-22H2,1H3,(H,33,36).
What are the key properties of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide?
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide has a molecular weight of 536.66 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide is sourced from PubChem (CID 99939946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).