3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide

C32H33FN4O4S — CID 133237928

About 3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide

3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide (PubChem CID 133237928) has the molecular formula C32H33FN4O4S and a molecular weight of 588.71 g/mol. Its IUPAC name is 3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide
• PubChem CID: 133237928
• Molecular Formula: C32H33FN4O4S
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.22
• IUPAC Name: 3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide
• SMILES: CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)C(C(=O)NCc2ccccn2)c2ccccc2)cc1
• InChI: InChI=1S/C32H33FN4O4S/c1-2-36-42(40,41)29-18-13-24(14-19-29)15-20-30(38)37(23-25-11-16-27(33)17-12-25)31(26-8-4-3-5-9-26)32(39)35-22-28-10-6-7-21-34-28/h3-14,16-19,21,31,36H,2,15,20,22-23H2,1H3,(H,35,39)
• InChIKey: DFKLHHTUWSZXPA-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide?

The IUPAC name of 3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide (CID 133237928) is 3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide.

What is the SMILES notation for 3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide?

The canonical SMILES for 3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide is CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)C(C(=O)NCc2ccccn2)c2ccccc2)cc1.

What is the InChIKey of 3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide?

The InChIKey is DFKLHHTUWSZXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4S/c1-2-36-42(40,41)29-18-13-24(14-19-29)15-20-30(38)37(23-25-11-16-27(33)17-12-25)31(26-8-4-3-5-9-26)32(39)35-22-28-10-6-7-21-34-28/h3-14,16-19,21,31,36H,2,15,20,22-23H2,1H3,(H,35,39).

What are the key properties of 3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide?

3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide has a molecular weight of 588.71 g/mol, XLogP of 4.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide is sourced from PubChem (CID 133237928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).