3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide

C31H26ClN3O3S — CID 54153744

IUPAC3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ccc(C=Cc5ccccc5)cc4Cl)c3c2)cc1
InChIInChI=1S/C31H26ClN3O3S/c1-21-8-15-27(16-9-21)39(37,38)34-31(36)25-14-17-29-30(19-25)35(22(2)33-29)20-26-13-12-24(18-28(26)32)11-10-23-6-4-3-5-7-23/h3-19H,20H2,1-2H3,(H,34,36)
InChIKeyOJORVCWGQDYKNI-UHFFFAOYSA-N
MW556.09 g/mol
LogP6.64
Rot. Bonds7

About 3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide

3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide (PubChem CID 54153744) has the molecular formula C31H26ClN3O3S and a molecular weight of 556.09 g/mol. Its IUPAC name is 3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
PubChem CID54153744
Molecular FormulaC31H26ClN3O3S
Molecular Weight556.09 g/mol
Exact Mass555.14
IUPAC Name3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ccc(C=Cc5ccccc5)cc4Cl)c3c2)cc1
InChIInChI=1S/C31H26ClN3O3S/c1-21-8-15-27(16-9-21)39(37,38)34-31(36)25-14-17-29-30(19-25)35(22(2)33-29)20-26-13-12-24(18-28(26)32)11-10-23-6-4-3-5-7-23/h3-19H,20H2,1-2H3,(H,34,36)
InChIKeyOJORVCWGQDYKNI-UHFFFAOYSA-N
XLogP6.64
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.09
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,4-dichlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467551
3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467524
3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 18467579
3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 22508787
sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18680953
3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide
CID 18467639
3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide
CID 22508672
1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide
CID 70154509
potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide
CID 23717741
potassium;N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide;hydride
CID 173201492
3-[(2-chlorophenyl)methyl]-2-methyl-N-(3-trimethylsilylpropylsulfonyl)benzimidazole-5-carboxamide
CID 18680934
3-[(2-chlorophenyl)methyl]-2-methyl-N-quinolin-8-ylsulfonylbenzimidazole-5-carboxamide
CID 18315545

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
The IUPAC name of 3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide (CID 54153744) is 3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide.
What is the SMILES notation for 3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
The canonical SMILES for 3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ccc(C=Cc5ccccc5)cc4Cl)c3c2)cc1.
What is the InChIKey of 3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
The InChIKey is OJORVCWGQDYKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O3S/c1-21-8-15-27(16-9-21)39(37,38)34-31(36)25-14-17-29-30(19-25)35(22(2)33-29)20-26-13-12-24(18-28(26)32)11-10-23-6-4-3-5-7-23/h3-19H,20H2,1-2H3,(H,34,36).
What are the key properties of 3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide has a molecular weight of 556.09 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide is sourced from PubChem (CID 54153744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).