3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide

C24H19BrClN3O3S — CID 18467524

IUPAC3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
SMILESC=Cc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ccc(Br)cc4Cl)c3c2)cc1
InChIInChI=1S/C24H19BrClN3O3S/c1-3-16-4-9-20(10-5-16)33(31,32)28-24(30)17-7-11-22-23(12-17)29(15(2)27-22)14-18-6-8-19(25)13-21(18)26/h3-13H,1,14H2,2H3,(H,28,30)
InChIKeyVMYQSEJWGFWBQV-UHFFFAOYSA-N
MW544.86 g/mol
LogP5.57
Rot. Bonds6

About 3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide

3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide (PubChem CID 18467524) has the molecular formula C24H19BrClN3O3S and a molecular weight of 544.86 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
PubChem CID18467524
Molecular FormulaC24H19BrClN3O3S
Molecular Weight544.86 g/mol
Exact Mass543.00
IUPAC Name3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
SMILESC=Cc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ccc(Br)cc4Cl)c3c2)cc1
InChIInChI=1S/C24H19BrClN3O3S/c1-3-16-4-9-20(10-5-16)33(31,32)28-24(30)17-7-11-22-23(12-17)29(15(2)27-22)14-18-6-8-19(25)13-21(18)26/h3-13H,1,14H2,2H3,(H,28,30)
InChIKeyVMYQSEJWGFWBQV-UHFFFAOYSA-N
XLogP5.57
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.86
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-dichlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467551
3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 54153744
3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide
CID 11306802
3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 18467579
sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18680953
3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 22508787
1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide
CID 70154509
3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide
CID 22387921
N-(benzenesulfonyl)-3-[(4-bromo-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388532
3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide
CID 18467639
N-(butylsulfamoyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18467562
sodium;3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide;hydride
CID 173206807

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide (CID 18467524) is 3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide is C=Cc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ccc(Br)cc4Cl)c3c2)cc1.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide?
The InChIKey is VMYQSEJWGFWBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN3O3S/c1-3-16-4-9-20(10-5-16)33(31,32)28-24(30)17-7-11-22-23(12-17)29(15(2)27-22)14-18-6-8-19(25)13-21(18)26/h3-13H,1,14H2,2H3,(H,28,30).
What are the key properties of 3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide?
3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide has a molecular weight of 544.86 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 18467524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).