N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H23ClN4O3S2 — CID 55844001

About N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55844001) has the molecular formula C21H23ClN4O3S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 55844001
• Molecular Formula: C21H23ClN4O3S2
• Molecular Weight: 479.03 g/mol
• Exact Mass: 478.09
• IUPAC Name: N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-n2cnnc2SCC(=O)NCCCS(=O)(=O)Cc2ccccc2)cc1Cl
• InChI: InChI=1S/C21H23ClN4O3S2/c1-16-8-9-18(12-19(16)22)26-15-24-25-21(26)30-13-20(27)23-10-5-11-31(28,29)14-17-6-3-2-4-7-17/h2-4,6-9,12,15H,5,10-11,13-14H2,1H3,(H,23,27)
• InChIKey: FDRUXPDLJWUENW-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.03
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55844001) is N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)NCCCS(=O)(=O)Cc2ccccc2)cc1Cl.

What is the InChIKey of N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is FDRUXPDLJWUENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S2/c1-16-8-9-18(12-19(16)22)26-15-24-25-21(26)30-13-20(27)23-10-5-11-31(28,29)14-17-6-3-2-4-7-17/h2-4,6-9,12,15H,5,10-11,13-14H2,1H3,(H,23,27).

What are the key properties of N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 479.03 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55844001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).