4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide

C26H25ClN4O3S — CID 28578789

IUPAC4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
SMILESCc1nccn1-c1ccccc1CNC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C26H25ClN4O3S/c1-19-28-15-16-30(19)25-10-6-4-7-21(25)17-29-26(32)20-11-13-23(14-12-20)31(35(2,33)34)18-22-8-3-5-9-24(22)27/h3-16H,17-18H2,1-2H3,(H,29,32)
InChIKeyIBQBTYZZKIOMOR-UHFFFAOYSA-N
MW509.03 g/mol
LogP4.73
Rot. Bonds8

About 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide (PubChem CID 28578789) has the molecular formula C26H25ClN4O3S and a molecular weight of 509.03 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
PubChem CID28578789
Molecular FormulaC26H25ClN4O3S
Molecular Weight509.03 g/mol
Exact Mass508.13
IUPAC Name4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
SMILESCc1nccn1-c1ccccc1CNC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C26H25ClN4O3S/c1-19-28-15-16-30(19)25-10-6-4-7-21(25)17-29-26(32)20-11-13-23(14-12-20)31(35(2,33)34)18-22-8-3-5-9-24(22)27/h3-16H,17-18H2,1-2H3,(H,29,32)
InChIKeyIBQBTYZZKIOMOR-UHFFFAOYSA-N
XLogP4.73
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.03
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[benzyl(methylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 43908963
4-[benzyl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]benzamide
CID 1295557
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 28637079
2-(4-bromo-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92675154
3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 38008845
N-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1210619
2-(3-chloro-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92677663
3,5-dichloro-4-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 51126235
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 46778113
4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide
CID 30394400
4-[(carbamoylamino)methyl]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 49083686
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,4-dimethylpentan-3-yl)benzamide
CID 1311662

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide (CID 28578789) is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide is Cc1nccn1-c1ccccc1CNC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The InChIKey is IBQBTYZZKIOMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3S/c1-19-28-15-16-30(19)25-10-6-4-7-21(25)17-29-26(32)20-11-13-23(14-12-20)31(35(2,33)34)18-22-8-3-5-9-24(22)27/h3-16H,17-18H2,1-2H3,(H,29,32).
What are the key properties of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide has a molecular weight of 509.03 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 28578789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).