2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid

C39H36ClF3N4O7S2 — CID 172735575

About 2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid

2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid (PubChem CID 172735575) has the molecular formula C39H36ClF3N4O7S2 and a molecular weight of 829.32 g/mol. Its IUPAC name is 2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
• PubChem CID: 172735575
• Molecular Formula: C39H36ClF3N4O7S2
• Molecular Weight: 829.32 g/mol
• Exact Mass: 828.17
• IUPAC Name: 2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)NC(=O)OCCc2ccc(-n3c(CCCc4ccccn4)nc4cc(C(F)(F)F)c(Cl)cc43)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C32H28ClF3N4O4S.C7H8O3S/c1-21-8-14-25(15-9-21)45(42,43)39-31(41)44-18-16-22-10-12-24(13-11-22)40-29-20-27(33)26(32(34,35)36)19-28(29)38-30(40)7-4-6-23-5-2-3-17-37-23;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,5,8-15,17,19-20H,4,6-7,16,18H2,1H3,(H,39,41);2-5H,1H3,(H,8,9,10)
• InChIKey: IJQLSVPUTPUAAT-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 157.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.32
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid?

The IUPAC name of 2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid (CID 172735575) is 2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid.

What is the SMILES notation for 2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid?

The canonical SMILES for 2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)NC(=O)OCCc2ccc(-n3c(CCCc4ccccn4)nc4cc(C(F)(F)F)c(Cl)cc43)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid?

The InChIKey is IJQLSVPUTPUAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N4O4S.C7H8O3S/c1-21-8-14-25(15-9-21)45(42,43)39-31(41)44-18-16-22-10-12-24(13-11-22)40-29-20-27(33)26(32(34,35)36)19-28(29)38-30(40)7-4-6-23-5-2-3-17-37-23;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,5,8-15,17,19-20H,4,6-7,16,18H2,1H3,(H,39,41);2-5H,1H3,(H,8,9,10).

What are the key properties of 2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid?

2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid has a molecular weight of 829.32 g/mol, XLogP of 8.48, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 172735575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).