N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide

C26H31N5O3S2 — CID 46304320

About N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide

N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (PubChem CID 46304320) has the molecular formula C26H31N5O3S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• PubChem CID: 46304320
• Molecular Formula: C26H31N5O3S2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.19
• IUPAC Name: N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(C)Sc2nnc3cc(C)c4cc(C)cc(C)c4n23)cc1
• InChI: InChI=1S/C26H31N5O3S2/c1-7-30(8-2)36(33,34)21-11-9-20(10-12-21)27-25(32)19(6)35-26-29-28-23-15-17(4)22-14-16(3)13-18(5)24(22)31(23)26/h9-15,19H,7-8H2,1-6H3,(H,27,32)
• InChIKey: VDKKSHCZBOYITD-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 96.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (CID 46304320) is N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

What is the SMILES notation for N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The canonical SMILES for N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(C)Sc2nnc3cc(C)c4cc(C)cc(C)c4n23)cc1.

What is the InChIKey of N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The InChIKey is VDKKSHCZBOYITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S2/c1-7-30(8-2)36(33,34)21-11-9-20(10-12-21)27-25(32)19(6)35-26-29-28-23-15-17(4)22-14-16(3)13-18(5)24(22)31(23)26/h9-15,19H,7-8H2,1-6H3,(H,27,32).

What are the key properties of N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide has a molecular weight of 525.70 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 46304320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).