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

C34H36ClN3O4S — CID 133213822

IUPAC2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
SMILESCCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C34H36ClN3O4S/c1-2-37-43(41,42)31-20-15-26(16-21-31)17-22-33(39)38(25-29-11-7-4-8-12-29)32(23-27-9-5-3-6-10-27)34(40)36-24-28-13-18-30(35)19-14-28/h3-16,18-21,32,37H,2,17,22-25H2,1H3,(H,36,40)
InChIKeySOFZNJCMRPECDQ-UHFFFAOYSA-N
MW618.20 g/mol
LogP5.53
Rot. Bonds14

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

2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide (PubChem CID 133213822) has the molecular formula C34H36ClN3O4S and a molecular weight of 618.20 g/mol. Its IUPAC name is 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
PubChem CID133213822
Molecular FormulaC34H36ClN3O4S
Molecular Weight618.20 g/mol
Exact Mass617.21
IUPAC Name2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
SMILESCCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C34H36ClN3O4S/c1-2-37-43(41,42)31-20-15-26(16-21-31)17-22-33(39)38(25-29-11-7-4-8-12-29)32(23-27-9-5-3-6-10-27)34(40)36-24-28-13-18-30(35)19-14-28/h3-16,18-21,32,37H,2,17,22-25H2,1H3,(H,36,40)
InChIKeySOFZNJCMRPECDQ-UHFFFAOYSA-N
XLogP5.53
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.20
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213949
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214854
2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 133213817
2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-phenylethyl)propanamide
CID 133149182
N-[(4-chlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethyl]propanamide
CID 133237376
2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 133214457
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133215178
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 133236325
N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133236299
N-[(4-chlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-[2-[(2-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]propanamide
CID 133237390
2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133214649
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100640258

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide (CID 133213822) is 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide is CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide?
The InChIKey is SOFZNJCMRPECDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN3O4S/c1-2-37-43(41,42)31-20-15-26(16-21-31)17-22-33(39)38(25-29-11-7-4-8-12-29)32(23-27-9-5-3-6-10-27)34(40)36-24-28-13-18-30(35)19-14-28/h3-16,18-21,32,37H,2,17,22-25H2,1H3,(H,36,40).
What are the key properties of 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide?
2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide has a molecular weight of 618.20 g/mol, XLogP of 5.53, 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-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 133213822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).