N-[4-[4-(4-ethylphenyl)-5-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide

C29H26N6O5S2 — CID 3190543

About N-[4-[4-(4-ethylphenyl)-5-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide

N-[4-[4-(4-ethylphenyl)-5-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 3190543) has the molecular formula C29H26N6O5S2 and a molecular weight of 602.70 g/mol. Its IUPAC name is N-[4-[4-(4-ethylphenyl)-5-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-ethylphenyl)-5-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
• PubChem CID: 3190543
• Molecular Formula: C29H26N6O5S2
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.14
• IUPAC Name: N-[4-[4-(4-ethylphenyl)-5-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
• SMILES: CCc1ccc(-n2c(SCC(=O)NNC(=O)c3ccco3)nnc2-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C29H26N6O5S2/c1-2-20-10-16-23(17-11-20)35-27(21-12-14-22(15-13-21)34-42(38,39)24-7-4-3-5-8-24)31-33-29(35)41-19-26(36)30-32-28(37)25-9-6-18-40-25/h3-18,34H,2,19H2,1H3,(H,30,36)(H,32,37)
• InChIKey: YSUORYMRBYWIGE-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 148.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-ethylphenyl)-5-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?

The IUPAC name of N-[4-[4-(4-ethylphenyl)-5-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 3190543) is N-[4-[4-(4-ethylphenyl)-5-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-[4-[4-(4-ethylphenyl)-5-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?

The canonical SMILES for N-[4-[4-(4-ethylphenyl)-5-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is CCc1ccc(-n2c(SCC(=O)NNC(=O)c3ccco3)nnc2-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1.

What is the InChIKey of N-[4-[4-(4-ethylphenyl)-5-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?

The InChIKey is YSUORYMRBYWIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O5S2/c1-2-20-10-16-23(17-11-20)35-27(21-12-14-22(15-13-21)34-42(38,39)24-7-4-3-5-8-24)31-33-29(35)41-19-26(36)30-32-28(37)25-9-6-18-40-25/h3-18,34H,2,19H2,1H3,(H,30,36)(H,32,37).

What are the key properties of N-[4-[4-(4-ethylphenyl)-5-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?

N-[4-[4-(4-ethylphenyl)-5-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 602.70 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-ethylphenyl)-5-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 3190543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).