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

C32H36N6O5S2 — CID 43948291

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

N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 43948291) has the molecular formula C32H36N6O5S2 and a molecular weight of 648.81 g/mol. Its IUPAC name is N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
• PubChem CID: 43948291
• Molecular Formula: C32H36N6O5S2
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.22
• IUPAC Name: N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
• SMILES: Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2cc(C)ccc2C)c1
• InChI: InChI=1S/C32H36N6O5S2/c1-21-5-7-23(3)27(17-21)34-30(39)20-44-32-36-35-29(38(32)28-18-22(2)6-8-24(28)4)19-33-31(40)25-9-11-26(12-10-25)45(41,42)37-13-15-43-16-14-37/h5-12,17-18H,13-16,19-20H2,1-4H3,(H,33,40)(H,34,39)
• InChIKey: UNJJWONOTABNKR-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 135.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide (CID 43948291) is N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide.

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

The canonical SMILES for N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide is Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2cc(C)ccc2C)c1.

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

The InChIKey is UNJJWONOTABNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O5S2/c1-21-5-7-23(3)27(17-21)34-30(39)20-44-32-36-35-29(38(32)28-18-22(2)6-8-24(28)4)19-33-31(40)25-9-11-26(12-10-25)45(41,42)37-13-15-43-16-14-37/h5-12,17-18H,13-16,19-20H2,1-4H3,(H,33,40)(H,34,39).

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

N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 648.81 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 43948291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).