3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide

C32H28ClF3N4O4S2 — CID 10169183

About 3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide

3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide (PubChem CID 10169183) has the molecular formula C32H28ClF3N4O4S2 and a molecular weight of 689.18 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide
• PubChem CID: 10169183
• Molecular Formula: C32H28ClF3N4O4S2
• Molecular Weight: 689.18 g/mol
• Exact Mass: 688.12
• IUPAC Name: 3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide
• SMILES: CCCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2sccc2Cl)cc1
• InChI: InChI=1S/C32H28ClF3N4O4S2/c1-2-3-4-13-28-37-40(26-11-7-6-10-24(26)32(34,35)36)31(42)39(28)20-21-14-16-22(17-15-21)23-9-5-8-12-27(23)46(43,44)38-30(41)29-25(33)18-19-45-29/h5-12,14-19H,2-4,13,20H2,1H3,(H,38,41)
• InChIKey: QLYNIQSILFVXSI-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.18
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
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 3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide (CID 10169183) is 3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide is CCCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2sccc2Cl)cc1.

What is the InChIKey of 3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide?

The InChIKey is QLYNIQSILFVXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N4O4S2/c1-2-3-4-13-28-37-40(26-11-7-6-10-24(26)32(34,35)36)31(42)39(28)20-21-14-16-22(17-15-21)23-9-5-8-12-27(23)46(43,44)38-30(41)29-25(33)18-19-45-29/h5-12,14-19H,2-4,13,20H2,1H3,(H,38,41).

What are the key properties of 3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide?

3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide has a molecular weight of 689.18 g/mol, XLogP of 7.33, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide is sourced from PubChem (CID 10169183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).