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

C20H23N5O3S2 — CID 35353776

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

N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 35353776) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 35353776
• Molecular Formula: C20H23N5O3S2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.12
• IUPAC Name: N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-n2cnnc2SCC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C20H23N5O3S2/c1-15-3-7-17(8-4-15)25-14-22-24-20(25)29-13-19(26)21-11-12-23-30(27,28)18-9-5-16(2)6-10-18/h3-10,14,23H,11-13H2,1-2H3,(H,21,26)
• InChIKey: DQAXCJHBUHPBRP-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
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-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 35353776) is N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1.

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

The InChIKey is DQAXCJHBUHPBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-15-3-7-17(8-4-15)25-14-22-24-20(25)29-13-19(26)21-11-12-23-30(27,28)18-9-5-16(2)6-10-18/h3-10,14,23H,11-13H2,1-2H3,(H,21,26).

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

N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 445.57 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 35353776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).