2-(2,6-dichloroanilino)-N-(3-methylsulfonylphenyl)-3H-benzimidazole-5-carboxamide

C21H16Cl2N4O3S — CID 91597168

IUPAC2-(2,6-dichloroanilino)-N-(3-methylsulfonylphenyl)-3H-benzimidazole-5-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2ccc3nc(Nc4c(Cl)cccc4Cl)[nH]c3c2)c1
InChIInChI=1S/C21H16Cl2N4O3S/c1-31(29,30)14-5-2-4-13(11-14)24-20(28)12-8-9-17-18(10-12)26-21(25-17)27-19-15(22)6-3-7-16(19)23/h2-11H,1H3,(H,24,28)(H2,25,26,27)
InChIKeyDTWAOLACVGPBQA-UHFFFAOYSA-N
MW475.36 g/mol
LogP5.27
Rot. Bonds5

About 2-(2,6-dichloroanilino)-N-(3-methylsulfonylphenyl)-3H-benzimidazole-5-carboxamide

2-(2,6-dichloroanilino)-N-(3-methylsulfonylphenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 91597168) has the molecular formula C21H16Cl2N4O3S and a molecular weight of 475.36 g/mol. Its IUPAC name is 2-(2,6-dichloroanilino)-N-(3-methylsulfonylphenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2,6-dichloroanilino)-N-(3-methylsulfonylphenyl)-3H-benzimidazole-5-carboxamide
PubChem CID91597168
Molecular FormulaC21H16Cl2N4O3S
Molecular Weight475.36 g/mol
Exact Mass474.03
IUPAC Name2-(2,6-dichloroanilino)-N-(3-methylsulfonylphenyl)-3H-benzimidazole-5-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2ccc3nc(Nc4c(Cl)cccc4Cl)[nH]c3c2)c1
InChIInChI=1S/C21H16Cl2N4O3S/c1-31(29,30)14-5-2-4-13(11-14)24-20(28)12-8-9-17-18(10-12)26-21(25-17)27-19-15(22)6-3-7-16(19)23/h2-11H,1H3,(H,24,28)(H2,25,26,27)
InChIKeyDTWAOLACVGPBQA-UHFFFAOYSA-N
XLogP5.27
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.36
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-N-(3-methylsulfonylphenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2,6-dichloroanilino)-N-(3-methylsulfonylphenyl)-3H-benzimidazole-5-carboxamide (CID 91597168) is 2-(2,6-dichloroanilino)-N-(3-methylsulfonylphenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2,6-dichloroanilino)-N-(3-methylsulfonylphenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2,6-dichloroanilino)-N-(3-methylsulfonylphenyl)-3H-benzimidazole-5-carboxamide is CS(=O)(=O)c1cccc(NC(=O)c2ccc3nc(Nc4c(Cl)cccc4Cl)[nH]c3c2)c1.
What is the InChIKey of 2-(2,6-dichloroanilino)-N-(3-methylsulfonylphenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is DTWAOLACVGPBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O3S/c1-31(29,30)14-5-2-4-13(11-14)24-20(28)12-8-9-17-18(10-12)26-21(25-17)27-19-15(22)6-3-7-16(19)23/h2-11H,1H3,(H,24,28)(H2,25,26,27).
What are the key properties of 2-(2,6-dichloroanilino)-N-(3-methylsulfonylphenyl)-3H-benzimidazole-5-carboxamide?
2-(2,6-dichloroanilino)-N-(3-methylsulfonylphenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 475.36 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloroanilino)-N-(3-methylsulfonylphenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 91597168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).