2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C32H30F3N5O3S — CID 170417449

About 2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 170417449) has the molecular formula C32H30F3N5O3S and a molecular weight of 621.69 g/mol. Its IUPAC name is 2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
• PubChem CID: 170417449
• Molecular Formula: C32H30F3N5O3S
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.20
• IUPAC Name: 2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
• SMILES: CCCCc1nc2ccc(C(F)(F)F)cc2n1Cc1cn(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c2ccccc12
• InChI: InChI=1S/C32H30F3N5O3S/c1-4-5-14-30-36-25-16-15-23(32(33,34)35)17-28(25)40(30)19-22-18-39(26-11-7-6-10-24(22)26)27-12-8-9-13-29(27)44(41,42)38-31-20(2)21(3)37-43-31/h6-13,15-18,38H,4-5,14,19H2,1-3H3
• InChIKey: JCZGYGUKKMUZLQ-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?

The IUPAC name of 2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 170417449) is 2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?

The canonical SMILES for 2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is CCCCc1nc2ccc(C(F)(F)F)cc2n1Cc1cn(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c2ccccc12.

What is the InChIKey of 2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?

The InChIKey is JCZGYGUKKMUZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O3S/c1-4-5-14-30-36-25-16-15-23(32(33,34)35)17-28(25)40(30)19-22-18-39(26-11-7-6-10-24(22)26)27-12-8-9-13-29(27)44(41,42)38-31-20(2)21(3)37-43-31/h6-13,15-18,38H,4-5,14,19H2,1-3H3.

What are the key properties of 2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?

2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 621.69 g/mol, XLogP of 7.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 170417449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).