N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide

C28H28N6O6S — CID 23990597

About N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide

N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide (PubChem CID 23990597) has the molecular formula C28H28N6O6S and a molecular weight of 576.64 g/mol. Its IUPAC name is N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
• PubChem CID: 23990597
• Molecular Formula: C28H28N6O6S
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.18
• IUPAC Name: N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
• SMILES: CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2ccccc2OC)cc1
• InChI: InChI=1S/C28H28N6O6S/c1-4-40-21-13-11-20(12-14-21)30-26(35)17-41-28-32-31-25(33(28)22-7-5-6-8-24(22)39-3)16-29-27(36)19-10-9-18(2)23(15-19)34(37)38/h5-15H,4,16-17H2,1-3H3,(H,29,36)(H,30,35)
• InChIKey: HPHYQXAIJJBOFB-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 150.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide?

The IUPAC name of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide (CID 23990597) is N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide.

What is the SMILES notation for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide?

The canonical SMILES for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide is CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2ccccc2OC)cc1.

What is the InChIKey of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide?

The InChIKey is HPHYQXAIJJBOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O6S/c1-4-40-21-13-11-20(12-14-21)30-26(35)17-41-28-32-31-25(33(28)22-7-5-6-8-24(22)39-3)16-29-27(36)19-10-9-18(2)23(15-19)34(37)38/h5-15H,4,16-17H2,1-3H3,(H,29,36)(H,30,35).

What are the key properties of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide?

N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide has a molecular weight of 576.64 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 23990597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).