(3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate

C32H26ClF3N4O6S — CID 156801127

About (3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate

(3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate (PubChem CID 156801127) has the molecular formula C32H26ClF3N4O6S and a molecular weight of 687.10 g/mol. Its IUPAC name is (3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate
• PubChem CID: 156801127
• Molecular Formula: C32H26ClF3N4O6S
• Molecular Weight: 687.10 g/mol
• Exact Mass: 686.12
• IUPAC Name: (3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate
• SMILES: COCc1nc2c(C(=O)N(OS(=O)(=O)c3ccc(C)cc3)c3cccc(Cl)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1
• InChI: InChI=1S/C32H26ClF3N4O6S/c1-18-11-13-21(14-12-18)47(43,44)46-40(27-10-6-9-25(33)19(27)2)31(42)23-15-20(16-26-29(23)39-28(38-26)17-45-3)37-30(41)22-7-4-5-8-24(22)32(34,35)36/h4-16H,17H2,1-3H3,(H,37,41)(H,38,39)
• InChIKey: WJPLKFLIVYWYFK-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 130.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.10
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate?

The IUPAC name of (3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate (CID 156801127) is (3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate.

What is the SMILES notation for (3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate?

The canonical SMILES for (3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate is COCc1nc2c(C(=O)N(OS(=O)(=O)c3ccc(C)cc3)c3cccc(Cl)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1.

What is the InChIKey of (3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate?

The InChIKey is WJPLKFLIVYWYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF3N4O6S/c1-18-11-13-21(14-12-18)47(43,44)46-40(27-10-6-9-25(33)19(27)2)31(42)23-15-20(16-26-29(23)39-28(38-26)17-45-3)37-30(41)22-7-4-5-8-24(22)32(34,35)36/h4-16H,17H2,1-3H3,(H,37,41)(H,38,39).

What are the key properties of (3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate?

(3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate has a molecular weight of 687.10 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate is sourced from PubChem (CID 156801127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).