N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C28H31N7O5S2 — CID 3868501

About N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3868501) has the molecular formula C28H31N7O5S2 and a molecular weight of 609.73 g/mol. Its IUPAC name is N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3868501
• Molecular Formula: C28H31N7O5S2
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.18
• IUPAC Name: N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(OCC)cc2)cc1
• InChI: InChI=1S/C28H31N7O5S2/c1-3-5-17-30-27(37)34-42(38,39)24-14-8-21(9-15-24)31-25(36)19-41-28-33-32-26(20-7-6-16-29-18-20)35(28)22-10-12-23(13-11-22)40-4-2/h6-16,18H,3-5,17,19H2,1-2H3,(H,31,36)(H2,30,34,37)
• InChIKey: FRINRXADGPHEEQ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 157.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3868501) is N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(OCC)cc2)cc1.

What is the InChIKey of N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is FRINRXADGPHEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O5S2/c1-3-5-17-30-27(37)34-42(38,39)24-14-8-21(9-15-24)31-25(36)19-41-28-33-32-26(20-7-6-16-29-18-20)35(28)22-10-12-23(13-11-22)40-4-2/h6-16,18H,3-5,17,19H2,1-2H3,(H,31,36)(H2,30,34,37).

What are the key properties of N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 609.73 g/mol, XLogP of 4.25, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3868501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).