N-butyl-3-[3-butyl-4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-oxo-1,2,4-triazol-1-yl]-4-chlorobenzamide

C34H41ClFN5O4S — CID 19939468

About N-butyl-3-[3-butyl-4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-oxo-1,2,4-triazol-1-yl]-4-chlorobenzamide

N-butyl-3-[3-butyl-4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-oxo-1,2,4-triazol-1-yl]-4-chlorobenzamide (PubChem CID 19939468) has the molecular formula C34H41ClFN5O4S and a molecular weight of 670.25 g/mol. Its IUPAC name is N-butyl-3-[3-butyl-4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-oxo-1,2,4-triazol-1-yl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-butyl-3-[3-butyl-4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-oxo-1,2,4-triazol-1-yl]-4-chlorobenzamide
• PubChem CID: 19939468
• Molecular Formula: C34H41ClFN5O4S
• Molecular Weight: 670.25 g/mol
• Exact Mass: 669.26
• IUPAC Name: N-butyl-3-[3-butyl-4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-oxo-1,2,4-triazol-1-yl]-4-chlorobenzamide
• SMILES: CCCCNC(=O)c1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(C)(C)C)cc3F)c2=O)c1
• InChI: InChI=1S/C34H41ClFN5O4S/c1-6-8-14-31-38-41(29-21-24(17-18-27(29)35)32(42)37-19-9-7-2)33(43)40(31)22-25-16-15-23(20-28(25)36)26-12-10-11-13-30(26)46(44,45)39-34(3,4)5/h10-13,15-18,20-21,39H,6-9,14,19,22H2,1-5H3,(H,37,42)
• InChIKey: DHQFZQATOMMFFP-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 115.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.25
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-butyl-3-[3-butyl-4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-oxo-1,2,4-triazol-1-yl]-4-chlorobenzamide (CID 19939468) is N-butyl-3-[3-butyl-4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-oxo-1,2,4-triazol-1-yl]-4-chlorobenzamide.

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

The canonical SMILES for N-butyl-3-[3-butyl-4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-oxo-1,2,4-triazol-1-yl]-4-chlorobenzamide is CCCCNC(=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-butyl-3-[3-butyl-4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-oxo-1,2,4-triazol-1-yl]-4-chlorobenzamide?

The InChIKey is DHQFZQATOMMFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClFN5O4S/c1-6-8-14-31-38-41(29-21-24(17-18-27(29)35)32(42)37-19-9-7-2)33(43)40(31)22-25-16-15-23(20-28(25)36)26-12-10-11-13-30(26)46(44,45)39-34(3,4)5/h10-13,15-18,20-21,39H,6-9,14,19,22H2,1-5H3,(H,37,42).

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

N-butyl-3-[3-butyl-4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-oxo-1,2,4-triazol-1-yl]-4-chlorobenzamide has a molecular weight of 670.25 g/mol, XLogP of 6.49, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-3-[3-butyl-4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-oxo-1,2,4-triazol-1-yl]-4-chlorobenzamide is sourced from PubChem (CID 19939468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).