N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide

C32H38Cl2N4O2S2 — CID 4570571

About N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide

N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide (PubChem CID 4570571) has the molecular formula C32H38Cl2N4O2S2 and a molecular weight of 645.72 g/mol. Its IUPAC name is N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide
• PubChem CID: 4570571
• Molecular Formula: C32H38Cl2N4O2S2
• Molecular Weight: 645.72 g/mol
• Exact Mass: 644.18
• IUPAC Name: N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide
• SMILES: CCCCCCCCS(=O)(=O)NC(Cc1ccccc1)c1nnc(SCc2cccc(C)c2)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H38Cl2N4O2S2/c1-3-4-5-6-7-11-19-42(39,40)37-29(21-25-14-9-8-10-15-25)31-35-36-32(41-23-26-16-12-13-24(2)20-26)38(31)30-18-17-27(33)22-28(30)34/h8-10,12-18,20,22,29,37H,3-7,11,19,21,23H2,1-2H3
• InChIKey: STLVHAHJVMODFB-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide?

The IUPAC name of N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide (CID 4570571) is N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide.

What is the SMILES notation for N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide?

The canonical SMILES for N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide is CCCCCCCCS(=O)(=O)NC(Cc1ccccc1)c1nnc(SCc2cccc(C)c2)n1-c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide?

The InChIKey is STLVHAHJVMODFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N4O2S2/c1-3-4-5-6-7-11-19-42(39,40)37-29(21-25-14-9-8-10-15-25)31-35-36-32(41-23-26-16-12-13-24(2)20-26)38(31)30-18-17-27(33)22-28(30)34/h8-10,12-18,20,22,29,37H,3-7,11,19,21,23H2,1-2H3.

What are the key properties of N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide?

N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide has a molecular weight of 645.72 g/mol, XLogP of 8.74, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide is sourced from PubChem (CID 4570571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).