3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide

C30H24ClN3O3S — CID 18467639

IUPAC3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide
SMILESC=C(c1ccccc1)S(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(-c4ccccc4)cc3Cl)c2c1
InChIInChI=1S/C30H24ClN3O3S/c1-20(22-9-5-3-6-10-22)38(36,37)33-30(35)25-15-16-28-29(18-25)34(21(2)32-28)19-26-14-13-24(17-27(26)31)23-11-7-4-8-12-23/h3-18H,1,19H2,2H3,(H,33,35)
InChIKeyCSOJOGQDVGYKCS-UHFFFAOYSA-N
MW542.06 g/mol
LogP6.44
Rot. Bonds7

About 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide

3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide (PubChem CID 18467639) has the molecular formula C30H24ClN3O3S and a molecular weight of 542.06 g/mol. Its IUPAC name is 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide
PubChem CID18467639
Molecular FormulaC30H24ClN3O3S
Molecular Weight542.06 g/mol
Exact Mass541.12
IUPAC Name3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide
SMILESC=C(c1ccccc1)S(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(-c4ccccc4)cc3Cl)c2c1
InChIInChI=1S/C30H24ClN3O3S/c1-20(22-9-5-3-6-10-22)38(36,37)33-30(35)25-15-16-28-29(18-25)34(21(2)32-28)19-26-14-13-24(17-27(26)31)23-11-7-4-8-12-23/h3-18H,1,19H2,2H3,(H,33,35)
InChIKeyCSOJOGQDVGYKCS-UHFFFAOYSA-N
XLogP6.44
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.06
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 174361162
3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide
CID 174361161
3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 54153744
N-(butylsulfamoyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18467562
3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467577
1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide
CID 70154509
sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18680953
3-[(2-chlorophenyl)methyl]-2-methyl-N-(3-trimethylsilylpropylsulfonyl)benzimidazole-5-carboxamide
CID 18680934
3-[(2,4-dichlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467551
3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide
CID 22508672
3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 18467579
3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467524

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide (CID 18467639) is 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide is C=C(c1ccccc1)S(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(-c4ccccc4)cc3Cl)c2c1.
What is the InChIKey of 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide?
The InChIKey is CSOJOGQDVGYKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O3S/c1-20(22-9-5-3-6-10-22)38(36,37)33-30(35)25-15-16-28-29(18-25)34(21(2)32-28)19-26-14-13-24(17-27(26)31)23-11-7-4-8-12-23/h3-18H,1,19H2,2H3,(H,33,35).
What are the key properties of 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide?
3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide has a molecular weight of 542.06 g/mol, XLogP of 6.44, 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-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 18467639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).