N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide

C31H34N6O6S2 — CID 43948214

About N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide

N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 43948214) has the molecular formula C31H34N6O6S2 and a molecular weight of 650.78 g/mol. Its IUPAC name is N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
• PubChem CID: 43948214
• Molecular Formula: C31H34N6O6S2
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.20
• IUPAC Name: N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
• SMILES: CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2cccc(C)c2)cc1
• InChI: InChI=1S/C31H34N6O6S2/c1-3-43-26-11-9-24(10-12-26)33-29(38)21-44-31-35-34-28(37(31)25-6-4-5-22(2)19-25)20-32-30(39)23-7-13-27(14-8-23)45(40,41)36-15-17-42-18-16-36/h4-14,19H,3,15-18,20-21H2,1-2H3,(H,32,39)(H,33,38)
• InChIKey: PFTBQJAYUCGKJF-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 144.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide (CID 43948214) is N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide.

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

The canonical SMILES for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide is CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2cccc(C)c2)cc1.

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

The InChIKey is PFTBQJAYUCGKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O6S2/c1-3-43-26-11-9-24(10-12-26)33-29(38)21-44-31-35-34-28(37(31)25-6-4-5-22(2)19-25)20-32-30(39)23-7-13-27(14-8-23)45(40,41)36-15-17-42-18-16-36/h4-14,19H,3,15-18,20-21H2,1-2H3,(H,32,39)(H,33,38).

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

N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 650.78 g/mol, XLogP of 3.66, 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-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 43948214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).