2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-prop-2-enylpropanamide

C25H30ClN3O4S — CID 133149295

IUPAC2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C25H30ClN3O4S/c1-3-16-27-25(31)18(2)29(17-20-4-9-21(26)10-5-20)24(30)15-8-19-6-13-23(14-7-19)34(32,33)28-22-11-12-22/h3-7,9-10,13-14,18,22,28H,1,8,11-12,15-17H2,2H3,(H,27,31)
InChIKeyYRBQXGXHUCVUMH-UHFFFAOYSA-N
MW504.05 g/mol
LogP3.43
Rot. Bonds12

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

2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-prop-2-enylpropanamide (PubChem CID 133149295) has the molecular formula C25H30ClN3O4S and a molecular weight of 504.05 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-prop-2-enylpropanamide
PubChem CID133149295
Molecular FormulaC25H30ClN3O4S
Molecular Weight504.05 g/mol
Exact Mass503.16
IUPAC Name2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C25H30ClN3O4S/c1-3-16-27-25(31)18(2)29(17-20-4-9-21(26)10-5-20)24(30)15-8-19-6-13-23(14-7-19)34(32,33)28-22-11-12-22/h3-7,9-10,13-14,18,22,28H,1,8,11-12,15-17H2,2H3,(H,27,31)
InChIKeyYRBQXGXHUCVUMH-UHFFFAOYSA-N
XLogP3.43
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.05
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide
CID 133149801
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 133213419
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-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide
CID 133149196
2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide
CID 133149191
2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-phenylethyl)propanamide
CID 133149182
N-benzyl-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[2-(2-hydroxyethylamino)-2-oxo-1-phenylethyl]propanamide
CID 133236966
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133214981
2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide
CID 133149210
N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
CID 133149209
N-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide
CID 133236835

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-prop-2-enylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-prop-2-enylpropanamide (CID 133149295) is 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-prop-2-enylpropanamide?
The InChIKey is YRBQXGXHUCVUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4S/c1-3-16-27-25(31)18(2)29(17-20-4-9-21(26)10-5-20)24(30)15-8-19-6-13-23(14-7-19)34(32,33)28-22-11-12-22/h3-7,9-10,13-14,18,22,28H,1,8,11-12,15-17H2,2H3,(H,27,31).
What are the key properties of 2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-prop-2-enylpropanamide?
2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-prop-2-enylpropanamide has a molecular weight of 504.05 g/mol, XLogP of 3.43, 12 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-prop-2-enylpropanamide is sourced from PubChem (CID 133149295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).