4-(diethylsulfamoyl)-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

C32H36N6O4S2 — CID 43948319

About 4-(diethylsulfamoyl)-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

4-(diethylsulfamoyl)-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 43948319) has the molecular formula C32H36N6O4S2 and a molecular weight of 632.81 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(diethylsulfamoyl)-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 43948319
• Molecular Formula: C32H36N6O4S2
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.22
• IUPAC Name: 4-(diethylsulfamoyl)-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2cccc(C)c2C)cc1
• InChI: InChI=1S/C32H36N6O4S2/c1-5-36(6-2)44(41,42)26-16-14-25(15-17-26)31(40)33-20-29-34-35-32(38(29)27-13-9-10-22(3)23(27)4)43-21-30(39)37-19-18-24-11-7-8-12-28(24)37/h7-17H,5-6,18-21H2,1-4H3,(H,33,40)
• InChIKey: GCMYLFSCWZSFJE-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 117.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(diethylsulfamoyl)-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 43948319) is 4-(diethylsulfamoyl)-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

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

The canonical SMILES for 4-(diethylsulfamoyl)-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2cccc(C)c2C)cc1.

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

The InChIKey is GCMYLFSCWZSFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4S2/c1-5-36(6-2)44(41,42)26-16-14-25(15-17-26)31(40)33-20-29-34-35-32(38(29)27-13-9-10-22(3)23(27)4)43-21-30(39)37-19-18-24-11-7-8-12-28(24)37/h7-17H,5-6,18-21H2,1-4H3,(H,33,40).

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

4-(diethylsulfamoyl)-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 632.81 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diethylsulfamoyl)-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 43948319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).