2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide

C36H38FN3O4S — CID 133214981

IUPAC2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
SMILESO=C(NCCc1ccccc1)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C36H38FN3O4S/c37-31-16-11-30(12-17-31)26-40(35(41)22-15-28-13-20-33(21-14-28)45(43,44)39-32-18-19-32)34(25-29-9-5-2-6-10-29)36(42)38-24-23-27-7-3-1-4-8-27/h1-14,16-17,20-21,32,34,39H,15,18-19,22-26H2,(H,38,42)
InChIKeyYNHBBLXBJQZFGJ-UHFFFAOYSA-N
MW627.78 g/mol
LogP5.20
Rot. Bonds15

About 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide

2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide (PubChem CID 133214981) has the molecular formula C36H38FN3O4S and a molecular weight of 627.78 g/mol. Its IUPAC name is 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
PubChem CID133214981
Molecular FormulaC36H38FN3O4S
Molecular Weight627.78 g/mol
Exact Mass627.26
IUPAC Name2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
SMILESO=C(NCCc1ccccc1)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C36H38FN3O4S/c37-31-16-11-30(12-17-31)26-40(35(41)22-15-28-13-20-33(21-14-28)45(43,44)39-32-18-19-32)34(25-29-9-5-2-6-10-29)36(42)38-24-23-27-7-3-1-4-8-27/h1-14,16-17,20-21,32,34,39H,15,18-19,22-26H2,(H,38,42)
InChIKeyYNHBBLXBJQZFGJ-UHFFFAOYSA-N
XLogP5.20
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214992
2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213949
2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 133214457
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide
CID 133149801
N-ethyl-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 132610905
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
CID 133236453
N-benzyl-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[2-(2-hydroxyethylamino)-2-oxo-1-phenylethyl]propanamide
CID 133236966
2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132947642
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide
CID 133238067
2-[(4-fluorophenyl)methyl-propanoylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133215067
2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172756
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133252741

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide?
The IUPAC name of 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide (CID 133214981) is 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide?
The canonical SMILES for 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide is O=C(NCCc1ccccc1)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide?
The InChIKey is YNHBBLXBJQZFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN3O4S/c37-31-16-11-30(12-17-31)26-40(35(41)22-15-28-13-20-33(21-14-28)45(43,44)39-32-18-19-32)34(25-29-9-5-2-6-10-29)36(42)38-24-23-27-7-3-1-4-8-27/h1-14,16-17,20-21,32,34,39H,15,18-19,22-26H2,(H,38,42).
What are the key properties of 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide?
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide has a molecular weight of 627.78 g/mol, XLogP of 5.20, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 133214981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).