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

C36H38ClN3O4S — CID 133214457

IUPAC2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
SMILESCc1ccc(CNC(=O)C(Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1
InChIInChI=1S/C36H38ClN3O4S/c1-26-7-9-29(10-8-26)24-38-36(42)34(23-28-5-3-2-4-6-28)40(25-30-11-16-31(37)17-12-30)35(41)22-15-27-13-20-33(21-14-27)45(43,44)39-32-18-19-32/h2-14,16-17,20-21,32,34,39H,15,18-19,22-25H2,1H3,(H,38,42)
InChIKeyNXODDWXEJSVWQQ-UHFFFAOYSA-N
MW644.24 g/mol
LogP5.98
Rot. Bonds14

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

2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide (PubChem CID 133214457) has the molecular formula C36H38ClN3O4S and a molecular weight of 644.24 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
PubChem CID133214457
Molecular FormulaC36H38ClN3O4S
Molecular Weight644.24 g/mol
Exact Mass643.23
IUPAC Name2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
SMILESCc1ccc(CNC(=O)C(Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1
InChIInChI=1S/C36H38ClN3O4S/c1-26-7-9-29(10-8-26)24-38-36(42)34(23-28-5-3-2-4-6-28)40(25-30-11-16-31(37)17-12-30)35(41)22-15-27-13-20-33(21-14-27)45(43,44)39-32-18-19-32/h2-14,16-17,20-21,32,34,39H,15,18-19,22-25H2,1H3,(H,38,42)
InChIKeyNXODDWXEJSVWQQ-UHFFFAOYSA-N
XLogP5.98
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.24
LogP ≤ 55.98
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-[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
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214992
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133215178
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
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093266
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092197
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
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176779

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide (CID 133214457) is 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide is Cc1ccc(CNC(=O)C(Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide?
The InChIKey is NXODDWXEJSVWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN3O4S/c1-26-7-9-29(10-8-26)24-38-36(42)34(23-28-5-3-2-4-6-28)40(25-30-11-16-31(37)17-12-30)35(41)22-15-27-13-20-33(21-14-27)45(43,44)39-32-18-19-32/h2-14,16-17,20-21,32,34,39H,15,18-19,22-25H2,1H3,(H,38,42).
What are the key properties of 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide?
2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide has a molecular weight of 644.24 g/mol, XLogP of 5.98, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 133214457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).