N-[2-[4-[[3-butyl-1-[2-methyl-3-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide

C38H42ClN5O4S — CID 67879059

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

N-[2-[4-[[3-butyl-1-[2-methyl-3-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide (PubChem CID 67879059) has the molecular formula C38H42ClN5O4S and a molecular weight of 700.31 g/mol. Its IUPAC name is N-[2-[4-[[3-butyl-1-[2-methyl-3-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[[3-butyl-1-[2-methyl-3-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide
• PubChem CID: 67879059
• Molecular Formula: C38H42ClN5O4S
• Molecular Weight: 700.31 g/mol
• Exact Mass: 699.26
• IUPAC Name: N-[2-[4-[[3-butyl-1-[2-methyl-3-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide
• SMILES: CCCCCNc1cccc(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c1C
• InChI: InChI=1S/C38H42ClN5O4S/c1-4-6-12-25-40-33-17-13-18-34(27(33)3)44-38(46)43(36(41-44)20-7-5-2)26-28-21-23-29(24-22-28)30-14-9-11-19-35(30)49(47,48)42-37(45)31-15-8-10-16-32(31)39/h8-11,13-19,21-24,40H,4-7,12,20,25-26H2,1-3H3,(H,42,45)
• InChIKey: UGJVMHZPJOLLHR-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 115.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.31
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[[3-butyl-1-[2-methyl-3-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide (CID 67879059) is N-[2-[4-[[3-butyl-1-[2-methyl-3-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide.

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

The canonical SMILES for N-[2-[4-[[3-butyl-1-[2-methyl-3-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide is CCCCCNc1cccc(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c1C.

What is the InChIKey of N-[2-[4-[[3-butyl-1-[2-methyl-3-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide?

The InChIKey is UGJVMHZPJOLLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClN5O4S/c1-4-6-12-25-40-33-17-13-18-34(27(33)3)44-38(46)43(36(41-44)20-7-5-2)26-28-21-23-29(24-22-28)30-14-9-11-19-35(30)49(47,48)42-37(45)31-15-8-10-16-32(31)39/h8-11,13-19,21-24,40H,4-7,12,20,25-26H2,1-3H3,(H,42,45).

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

N-[2-[4-[[3-butyl-1-[2-methyl-3-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide has a molecular weight of 700.31 g/mol, XLogP of 7.77, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[3-butyl-1-[2-methyl-3-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide is sourced from PubChem (CID 67879059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).