N-(3-chlorophenyl)-4-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C22H19ClN4O2S2 — CID 1156694

About N-(3-chlorophenyl)-4-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

N-(3-chlorophenyl)-4-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 1156694) has the molecular formula C22H19ClN4O2S2 and a molecular weight of 471.01 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-4-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
• PubChem CID: 1156694
• Molecular Formula: C22H19ClN4O2S2
• Molecular Weight: 471.01 g/mol
• Exact Mass: 470.06
• IUPAC Name: N-(3-chlorophenyl)-4-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(Cc2n[nH]c(=S)n2-c2ccccc2)c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C22H19ClN4O2S2/c1-16-10-12-20(13-11-16)31(28,29)26(19-9-5-6-17(23)14-19)15-21-24-25-22(30)27(21)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,25,30)
• InChIKey: XNPBANVXFHPNFL-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 70.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.01
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?

The IUPAC name of N-(3-chlorophenyl)-4-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 1156694) is N-(3-chlorophenyl)-4-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

What is the SMILES notation for N-(3-chlorophenyl)-4-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?

The canonical SMILES for N-(3-chlorophenyl)-4-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2n[nH]c(=S)n2-c2ccccc2)c2cccc(Cl)c2)cc1.

What is the InChIKey of N-(3-chlorophenyl)-4-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?

The InChIKey is XNPBANVXFHPNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S2/c1-16-10-12-20(13-11-16)31(28,29)26(19-9-5-6-17(23)14-19)15-21-24-25-22(30)27(21)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,25,30).

What are the key properties of N-(3-chlorophenyl)-4-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?

N-(3-chlorophenyl)-4-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 471.01 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-4-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1156694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).