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

C32H26ClF3N4O6S — CID 156801127

IUPAC(3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate
SMILESCOCc1nc2c(C(=O)N(OS(=O)(=O)c3ccc(C)cc3)c3cccc(Cl)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=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)
InChIKeyWJPLKFLIVYWYFK-UHFFFAOYSA-N
MW687.10 g/mol
LogP7.22
Rot. Bonds9

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 CID156801127
Molecular FormulaC32H26ClF3N4O6S
Molecular Weight687.10 g/mol
Exact Mass686.12
IUPAC Name(3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate
SMILESCOCc1nc2c(C(=O)N(OS(=O)(=O)c3ccc(C)cc3)c3cccc(Cl)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=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)
InChIKeyWJPLKFLIVYWYFK-UHFFFAOYSA-N
XLogP7.22
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.10
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).