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

C33H33FN4O4S — CID 133238067

IUPAC3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide
SMILESO=C(NCc1ccncc1)C(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C33H33FN4O4S/c34-28-11-6-26(7-12-28)23-38(31(39)17-10-24-8-15-30(16-9-24)43(41,42)37-29-13-14-29)32(27-4-2-1-3-5-27)33(40)36-22-25-18-20-35-21-19-25/h1-9,11-12,15-16,18-21,29,32,37H,10,13-14,17,22-23H2,(H,36,40)
InChIKeyGLCJEGLIYJLJKD-UHFFFAOYSA-N
MW600.72 g/mol
LogP4.68
Rot. Bonds13

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

3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide (PubChem CID 133238067) has the molecular formula C33H33FN4O4S and a molecular weight of 600.72 g/mol. Its IUPAC name is 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide
PubChem CID133238067
Molecular FormulaC33H33FN4O4S
Molecular Weight600.72 g/mol
Exact Mass600.22
IUPAC Name3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide
SMILESO=C(NCc1ccncc1)C(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C33H33FN4O4S/c34-28-11-6-26(7-12-28)23-38(31(39)17-10-24-8-15-30(16-9-24)43(41,42)37-29-13-14-29)32(27-4-2-1-3-5-27)33(40)36-22-25-18-20-35-21-19-25/h1-9,11-12,15-16,18-21,29,32,37H,10,13-14,17,22-23H2,(H,36,40)
InChIKeyGLCJEGLIYJLJKD-UHFFFAOYSA-N
XLogP4.68
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 133238068
N-benzyl-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[2-(2-hydroxyethylamino)-2-oxo-1-phenylethyl]propanamide
CID 133236966
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-[2-[(2-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]propanamide
CID 133238619
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133214981
N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 133238601
3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide
CID 133237928
2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213949
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214992
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide
CID 133149801
2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 133238314
2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 133214457
2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 133237349

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide?
The IUPAC name of 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide (CID 133238067) is 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide.
What is the SMILES notation for 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide?
The canonical SMILES for 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide is O=C(NCc1ccncc1)C(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide?
The InChIKey is GLCJEGLIYJLJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O4S/c34-28-11-6-26(7-12-28)23-38(31(39)17-10-24-8-15-30(16-9-24)43(41,42)37-29-13-14-29)32(27-4-2-1-3-5-27)33(40)36-22-25-18-20-35-21-19-25/h1-9,11-12,15-16,18-21,29,32,37H,10,13-14,17,22-23H2,(H,36,40).
What are the key properties of 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide?
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide has a molecular weight of 600.72 g/mol, XLogP of 4.68, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide is sourced from PubChem (CID 133238067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).