4-(diethylsulfamoyl)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

C33H38N6O5S2 — CID 43948346

About 4-(diethylsulfamoyl)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

4-(diethylsulfamoyl)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 43948346) has the molecular formula C33H38N6O5S2 and a molecular weight of 662.84 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(diethylsulfamoyl)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 43948346
• Molecular Formula: C33H38N6O5S2
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.23
• IUPAC Name: 4-(diethylsulfamoyl)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)nnc2SCC(=O)N2CCCc3ccccc32)cc1
• InChI: InChI=1S/C33H38N6O5S2/c1-4-37(5-2)46(42,43)28-19-13-25(14-20-28)32(41)34-22-30-35-36-33(39(30)26-15-17-27(18-16-26)44-6-3)45-23-31(40)38-21-9-11-24-10-7-8-12-29(24)38/h7-8,10,12-20H,4-6,9,11,21-23H2,1-3H3,(H,34,41)
• InChIKey: MSJCEDCPVHFPFC-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 126.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-(diethylsulfamoyl)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 43948346) is 4-(diethylsulfamoyl)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

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

The canonical SMILES for 4-(diethylsulfamoyl)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)nnc2SCC(=O)N2CCCc3ccccc32)cc1.

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

The InChIKey is MSJCEDCPVHFPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O5S2/c1-4-37(5-2)46(42,43)28-19-13-25(14-20-28)32(41)34-22-30-35-36-33(39(30)26-15-17-27(18-16-26)44-6-3)45-23-31(40)38-21-9-11-24-10-7-8-12-29(24)38/h7-8,10,12-20H,4-6,9,11,21-23H2,1-3H3,(H,34,41).

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

4-(diethylsulfamoyl)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 662.84 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diethylsulfamoyl)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 43948346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).