2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide

C35H36ClN3O4S — CID 133213949

IUPAC2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
SMILESO=C(NCc1ccc(Cl)cc1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C35H36ClN3O4S/c36-30-16-11-28(12-17-30)24-37-35(41)33(23-27-7-3-1-4-8-27)39(25-29-9-5-2-6-10-29)34(40)22-15-26-13-20-32(21-14-26)44(42,43)38-31-18-19-31/h1-14,16-17,20-21,31,33,38H,15,18-19,22-25H2,(H,37,41)
InChIKeyKOZDQHJUHXACHY-UHFFFAOYSA-N
MW630.21 g/mol
LogP5.67
Rot. Bonds14

About 2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide

2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide (PubChem CID 133213949) has the molecular formula C35H36ClN3O4S and a molecular weight of 630.21 g/mol. Its IUPAC name is 2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
PubChem CID133213949
Molecular FormulaC35H36ClN3O4S
Molecular Weight630.21 g/mol
Exact Mass629.21
IUPAC Name2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
SMILESO=C(NCc1ccc(Cl)cc1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C35H36ClN3O4S/c36-30-16-11-28(12-17-30)24-37-35(41)33(23-27-7-3-1-4-8-27)39(25-29-9-5-2-6-10-29)34(40)22-15-26-13-20-32(21-14-26)44(42,43)38-31-18-19-31/h1-14,16-17,20-21,31,33,38H,15,18-19,22-25H2,(H,37,41)
InChIKeyKOZDQHJUHXACHY-UHFFFAOYSA-N
XLogP5.67
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.21
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 133214457
2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213822
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133214981
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133215178
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-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
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide
CID 133238067
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214684
2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-prop-2-enylpropanamide
CID 133149295
2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133214649
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603855

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide (CID 133213949) is 2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide is O=C(NCc1ccc(Cl)cc1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide?
The InChIKey is KOZDQHJUHXACHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN3O4S/c36-30-16-11-28(12-17-30)24-37-35(41)33(23-27-7-3-1-4-8-27)39(25-29-9-5-2-6-10-29)34(40)22-15-26-13-20-32(21-14-26)44(42,43)38-31-18-19-31/h1-14,16-17,20-21,31,33,38H,15,18-19,22-25H2,(H,37,41).
What are the key properties of 2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide?
2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide has a molecular weight of 630.21 g/mol, XLogP of 5.67, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 133213949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).