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

C35H37Cl2N5O4S2 — CID 67879056

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

N-[2-[4-[[3-butyl-1-[2-chloro-5-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-chlorothiophene-2-carboxamide (PubChem CID 67879056) has the molecular formula C35H37Cl2N5O4S2 and a molecular weight of 726.75 g/mol. Its IUPAC name is N-[2-[4-[[3-butyl-1-[2-chloro-5-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[3-butyl-1-[2-chloro-5-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-chlorothiophene-2-carboxamide
• PubChem CID: 67879056
• Molecular Formula: C35H37Cl2N5O4S2
• Molecular Weight: 726.75 g/mol
• Exact Mass: 725.17
• IUPAC Name: N-[2-[4-[[3-butyl-1-[2-chloro-5-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-chlorothiophene-2-carboxamide
• SMILES: CCCCCNc1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4sccc4Cl)cc3)c2=O)c1
• InChI: InChI=1S/C35H37Cl2N5O4S2/c1-3-5-9-20-38-26-17-18-28(36)30(22-26)42-35(44)41(32(39-42)12-6-4-2)23-24-13-15-25(16-14-24)27-10-7-8-11-31(27)48(45,46)40-34(43)33-29(37)19-21-47-33/h7-8,10-11,13-19,21-22,38H,3-6,9,12,20,23H2,1-2H3,(H,40,43)
• InChIKey: XCVIJMYUGLUUJQ-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 115.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.75
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-chloro-5-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-chlorothiophene-2-carboxamide?

The IUPAC name of N-[2-[4-[[3-butyl-1-[2-chloro-5-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-chlorothiophene-2-carboxamide (CID 67879056) is N-[2-[4-[[3-butyl-1-[2-chloro-5-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-chlorothiophene-2-carboxamide.

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

The canonical SMILES for N-[2-[4-[[3-butyl-1-[2-chloro-5-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-chlorothiophene-2-carboxamide is CCCCCNc1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4sccc4Cl)cc3)c2=O)c1.

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

The InChIKey is XCVIJMYUGLUUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N5O4S2/c1-3-5-9-20-38-26-17-18-28(36)30(22-26)42-35(44)41(32(39-42)12-6-4-2)23-24-13-15-25(16-14-24)27-10-7-8-11-31(27)48(45,46)40-34(43)33-29(37)19-21-47-33/h7-8,10-11,13-19,21-22,38H,3-6,9,12,20,23H2,1-2H3,(H,40,43).

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

N-[2-[4-[[3-butyl-1-[2-chloro-5-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-chlorothiophene-2-carboxamide has a molecular weight of 726.75 g/mol, XLogP of 8.18, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[3-butyl-1-[2-chloro-5-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-chlorothiophene-2-carboxamide is sourced from PubChem (CID 67879056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).