7-(benzenesulfonyl)-2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxamide

C28H21Cl2N3O3S — CID 174401476

IUPAC7-(benzenesulfonyl)-2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxamide
SMILESNC(=O)c1cc(S(=O)(=O)c2ccccc2)c2nc(Cc3ccccc3)n(Cc3ccc(Cl)cc3Cl)c2c1
InChIInChI=1S/C28H21Cl2N3O3S/c29-21-12-11-19(23(30)16-21)17-33-24-14-20(28(31)34)15-25(37(35,36)22-9-5-2-6-10-22)27(24)32-26(33)13-18-7-3-1-4-8-18/h1-12,14-16H,13,17H2,(H2,31,34)
InChIKeyAOOQERJACCDTEM-UHFFFAOYSA-N
MW550.47 g/mol
LogP5.91
Rot. Bonds7

About 7-(benzenesulfonyl)-2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxamide

7-(benzenesulfonyl)-2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 174401476) has the molecular formula C28H21Cl2N3O3S and a molecular weight of 550.47 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-(benzenesulfonyl)-2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxamide
PubChem CID174401476
Molecular FormulaC28H21Cl2N3O3S
Molecular Weight550.47 g/mol
Exact Mass549.07
IUPAC Name7-(benzenesulfonyl)-2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxamide
SMILESNC(=O)c1cc(S(=O)(=O)c2ccccc2)c2nc(Cc3ccccc3)n(Cc3ccc(Cl)cc3Cl)c2c1
InChIInChI=1S/C28H21Cl2N3O3S/c29-21-12-11-19(23(30)16-21)17-33-24-14-20(28(31)34)15-25(37(35,36)22-9-5-2-6-10-22)27(24)32-26(33)13-18-7-3-1-4-8-18/h1-12,14-16H,13,17H2,(H2,31,34)
InChIKeyAOOQERJACCDTEM-UHFFFAOYSA-N
XLogP5.91
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of 7-(benzenesulfonyl)-2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxamide (CID 174401476) is 7-(benzenesulfonyl)-2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 7-(benzenesulfonyl)-2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 7-(benzenesulfonyl)-2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxamide is NC(=O)c1cc(S(=O)(=O)c2ccccc2)c2nc(Cc3ccccc3)n(Cc3ccc(Cl)cc3Cl)c2c1.
What is the InChIKey of 7-(benzenesulfonyl)-2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is AOOQERJACCDTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3O3S/c29-21-12-11-19(23(30)16-21)17-33-24-14-20(28(31)34)15-25(37(35,36)22-9-5-2-6-10-22)27(24)32-26(33)13-18-7-3-1-4-8-18/h1-12,14-16H,13,17H2,(H2,31,34).
What are the key properties of 7-(benzenesulfonyl)-2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxamide?
7-(benzenesulfonyl)-2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 550.47 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 174401476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).