N-tert-butyl-2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide

C31H33F3N4O3S — CID 10348535

About N-tert-butyl-2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide

N-tert-butyl-2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 10348535) has the molecular formula C31H33F3N4O3S and a molecular weight of 598.69 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide
• PubChem CID: 10348535
• Molecular Formula: C31H33F3N4O3S
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.22
• IUPAC Name: N-tert-butyl-2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide
• SMILES: CC1CC1Cc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C31H33F3N4O3S/c1-20-17-23(20)18-28-35-38(26-11-7-6-10-25(26)31(32,33)34)29(39)37(28)19-21-13-15-22(16-14-21)24-9-5-8-12-27(24)42(40,41)36-30(2,3)4/h5-16,20,23,36H,17-19H2,1-4H3
• InChIKey: RACUGFLGGGTTRD-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide?

The IUPAC name of N-tert-butyl-2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide (CID 10348535) is N-tert-butyl-2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-tert-butyl-2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide?

The canonical SMILES for N-tert-butyl-2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide is CC1CC1Cc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1.

What is the InChIKey of N-tert-butyl-2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide?

The InChIKey is RACUGFLGGGTTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O3S/c1-20-17-23(20)18-28-35-38(26-11-7-6-10-25(26)31(32,33)34)29(39)37(28)19-21-13-15-22(16-14-21)24-9-5-8-12-27(24)42(40,41)36-30(2,3)4/h5-16,20,23,36H,17-19H2,1-4H3.

What are the key properties of N-tert-butyl-2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide?

N-tert-butyl-2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 598.69 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 10348535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).