2-[4-[(3-butyl-1-cyclohexyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C31H39N5O4S — CID 167442636

About 2-[4-[(3-butyl-1-cyclohexyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[(3-butyl-1-cyclohexyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 167442636) has the molecular formula C31H39N5O4S and a molecular weight of 577.75 g/mol. Its IUPAC name is 2-[4-[(3-butyl-1-cyclohexyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(3-butyl-1-cyclohexyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 167442636
• Molecular Formula: C31H39N5O4S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.27
• IUPAC Name: 2-[4-[(3-butyl-1-cyclohexyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: CCCCc1nn(C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(C)c1
• InChI: InChI=1S/C31H39N5O4S/c1-5-6-16-29-32-36(25-12-8-7-9-13-25)31(37)35(29)20-24-17-18-26(21(2)19-24)27-14-10-11-15-28(27)41(38,39)34-30-22(3)23(4)40-33-30/h10-11,14-15,17-19,25H,5-9,12-13,16,20H2,1-4H3,(H,33,34)
• InChIKey: KKBSWMHAPRBMRQ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 112.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butyl-1-cyclohexyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The IUPAC name of 2-[4-[(3-butyl-1-cyclohexyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 167442636) is 2-[4-[(3-butyl-1-cyclohexyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

What is the SMILES notation for 2-[4-[(3-butyl-1-cyclohexyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The canonical SMILES for 2-[4-[(3-butyl-1-cyclohexyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCc1nn(C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(C)c1.

What is the InChIKey of 2-[4-[(3-butyl-1-cyclohexyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The InChIKey is KKBSWMHAPRBMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4S/c1-5-6-16-29-32-36(25-12-8-7-9-13-25)31(37)35(29)20-24-17-18-26(21(2)19-24)27-14-10-11-15-28(27)41(38,39)34-30-22(3)23(4)40-33-30/h10-11,14-15,17-19,25H,5-9,12-13,16,20H2,1-4H3,(H,33,34).

What are the key properties of 2-[4-[(3-butyl-1-cyclohexyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

2-[4-[(3-butyl-1-cyclohexyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 577.75 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-butyl-1-cyclohexyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 167442636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).