N-tert-butyl-2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide

C34H40ClFN4O4S — CID 10009515

About N-tert-butyl-2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide

N-tert-butyl-2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide (PubChem CID 10009515) has the molecular formula C34H40ClFN4O4S and a molecular weight of 655.24 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide
• PubChem CID: 10009515
• Molecular Formula: C34H40ClFN4O4S
• Molecular Weight: 655.24 g/mol
• Exact Mass: 654.24
• IUPAC Name: N-tert-butyl-2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide
• SMILES: CCCCC(=O)c1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(C)(C)C)cc3F)c2=O)c1
• InChI: InChI=1S/C34H40ClFN4O4S/c1-6-8-13-30(41)24-18-19-27(35)29(21-24)40-33(42)39(32(37-40)15-9-7-2)22-25-17-16-23(20-28(25)36)26-12-10-11-14-31(26)45(43,44)38-34(3,4)5/h10-12,14,16-21,38H,6-9,13,15,22H2,1-5H3
• InChIKey: ZGLRNUXGVPGXBL-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.24
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide (CID 10009515) is N-tert-butyl-2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide.

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

The canonical SMILES for N-tert-butyl-2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide is CCCCC(=O)c1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(C)(C)C)cc3F)c2=O)c1.

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

The InChIKey is ZGLRNUXGVPGXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClFN4O4S/c1-6-8-13-30(41)24-18-19-27(35)29(21-24)40-33(42)39(32(37-40)15-9-7-2)22-25-17-16-23(20-28(25)36)26-12-10-11-14-31(26)45(43,44)38-34(3,4)5/h10-12,14,16-21,38H,6-9,13,15,22H2,1-5H3.

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

N-tert-butyl-2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide has a molecular weight of 655.24 g/mol, XLogP of 7.33, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 10009515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).