2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide

C28H31N5O4S2 — CID 100796478

About 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide

2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (PubChem CID 100796478) has the molecular formula C28H31N5O4S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
• PubChem CID: 100796478
• Molecular Formula: C28H31N5O4S2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.18
• IUPAC Name: 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)cc1C
• InChI: InChI=1S/C28H31N5O4S2/c1-21-19-24(13-14-25(21)37-2)39(35,36)33(17-15-22-9-5-3-6-10-22)20-26(34)29-16-18-38-28-30-27(31-32-28)23-11-7-4-8-12-23/h3-14,19H,15-18,20H2,1-2H3,(H,29,34)(H,30,31,32)
• InChIKey: BYJOILCSGIDJDI-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	3.93
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 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

The IUPAC name of 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (CID 100796478) is 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

What is the SMILES notation for 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

The canonical SMILES for 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)cc1C.

What is the InChIKey of 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

The InChIKey is BYJOILCSGIDJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S2/c1-21-19-24(13-14-25(21)37-2)39(35,36)33(17-15-22-9-5-3-6-10-22)20-26(34)29-16-18-38-28-30-27(31-32-28)23-11-7-4-8-12-23/h3-14,19H,15-18,20H2,1-2H3,(H,29,34)(H,30,31,32).

What are the key properties of 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide has a molecular weight of 565.72 g/mol, XLogP of 3.93, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is sourced from PubChem (CID 100796478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).