2-(2,6-dichloroanilino)-1-methyl-N-(3-methylsulfonylphenyl)benzimidazole-5-carboxamide

C22H18Cl2N4O3S — CID 58562198

IUPAC2-(2,6-dichloroanilino)-1-methyl-N-(3-methylsulfonylphenyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)cccc2Cl)nc2cc(C(=O)Nc3cccc(S(C)(=O)=O)c3)ccc21
InChIInChI=1S/C22H18Cl2N4O3S/c1-28-19-10-9-13(21(29)25-14-5-3-6-15(12-14)32(2,30)31)11-18(19)26-22(28)27-20-16(23)7-4-8-17(20)24/h3-12H,1-2H3,(H,25,29)(H,26,27)
InChIKeyYHMDJIBMRJCTGQ-UHFFFAOYSA-N
MW489.38 g/mol
LogP5.28
Rot. Bonds5

About 2-(2,6-dichloroanilino)-1-methyl-N-(3-methylsulfonylphenyl)benzimidazole-5-carboxamide

2-(2,6-dichloroanilino)-1-methyl-N-(3-methylsulfonylphenyl)benzimidazole-5-carboxamide (PubChem CID 58562198) has the molecular formula C22H18Cl2N4O3S and a molecular weight of 489.38 g/mol. Its IUPAC name is 2-(2,6-dichloroanilino)-1-methyl-N-(3-methylsulfonylphenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2,6-dichloroanilino)-1-methyl-N-(3-methylsulfonylphenyl)benzimidazole-5-carboxamide
PubChem CID58562198
Molecular FormulaC22H18Cl2N4O3S
Molecular Weight489.38 g/mol
Exact Mass488.05
IUPAC Name2-(2,6-dichloroanilino)-1-methyl-N-(3-methylsulfonylphenyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)cccc2Cl)nc2cc(C(=O)Nc3cccc(S(C)(=O)=O)c3)ccc21
InChIInChI=1S/C22H18Cl2N4O3S/c1-28-19-10-9-13(21(29)25-14-5-3-6-15(12-14)32(2,30)31)11-18(19)26-22(28)27-20-16(23)7-4-8-17(20)24/h3-12H,1-2H3,(H,25,29)(H,26,27)
InChIKeyYHMDJIBMRJCTGQ-UHFFFAOYSA-N
XLogP5.28
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.38
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-1-methyl-N-(3-methylsulfonylphenyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-(2,6-dichloroanilino)-1-methyl-N-(3-methylsulfonylphenyl)benzimidazole-5-carboxamide (CID 58562198) is 2-(2,6-dichloroanilino)-1-methyl-N-(3-methylsulfonylphenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2,6-dichloroanilino)-1-methyl-N-(3-methylsulfonylphenyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2,6-dichloroanilino)-1-methyl-N-(3-methylsulfonylphenyl)benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)cccc2Cl)nc2cc(C(=O)Nc3cccc(S(C)(=O)=O)c3)ccc21.
What is the InChIKey of 2-(2,6-dichloroanilino)-1-methyl-N-(3-methylsulfonylphenyl)benzimidazole-5-carboxamide?
The InChIKey is YHMDJIBMRJCTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O3S/c1-28-19-10-9-13(21(29)25-14-5-3-6-15(12-14)32(2,30)31)11-18(19)26-22(28)27-20-16(23)7-4-8-17(20)24/h3-12H,1-2H3,(H,25,29)(H,26,27).
What are the key properties of 2-(2,6-dichloroanilino)-1-methyl-N-(3-methylsulfonylphenyl)benzimidazole-5-carboxamide?
2-(2,6-dichloroanilino)-1-methyl-N-(3-methylsulfonylphenyl)benzimidazole-5-carboxamide has a molecular weight of 489.38 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloroanilino)-1-methyl-N-(3-methylsulfonylphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 58562198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).