N-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide

C29H33N3O4S — CID 133236835

IUPACN-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide
SMILESC=CCNC(=O)C(c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1
InChIInChI=1S/C29H33N3O4S/c1-3-21-30-29(34)28(25-13-9-6-10-14-25)32(22-24-11-7-5-8-12-24)27(33)20-17-23-15-18-26(19-16-23)37(35,36)31-4-2/h3,5-16,18-19,28,31H,1,4,17,20-22H2,2H3,(H,30,34)
InChIKeyMRHTXGPAXDBCDL-UHFFFAOYSA-N
MW519.67 g/mol
LogP3.99
Rot. Bonds13

About N-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide

N-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide (PubChem CID 133236835) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide
PubChem CID133236835
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC NameN-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide
SMILESC=CCNC(=O)C(c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1
InChIInChI=1S/C29H33N3O4S/c1-3-21-30-29(34)28(25-13-9-6-10-14-25)32(22-24-11-7-5-8-12-24)27(33)20-17-23-15-18-26(19-16-23)37(35,36)31-4-2/h3,5-16,18-19,28,31H,1,4,17,20-22H2,2H3,(H,30,34)
InChIKeyMRHTXGPAXDBCDL-UHFFFAOYSA-N
XLogP3.99
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 53.99
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

N-benzyl-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3-phenylpropanamide
CID 133237161
N-[(4-chlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethyl]propanamide
CID 133237376
N-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide
CID 133236862
N-benzyl-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide
CID 133214951
3-[4-(ethylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]propanamide
CID 133237928
N-[(4-chlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-[2-[(2-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]propanamide
CID 133237390
2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)propanamide
CID 133148681
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-[2-(ethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
CID 133238256
N-benzyl-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[2-(2-hydroxyethylamino)-2-oxo-1-phenylethyl]propanamide
CID 133236966
2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213822

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide?
The IUPAC name of N-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide (CID 133236835) is N-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide.
What is the SMILES notation for N-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide?
The canonical SMILES for N-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide is C=CCNC(=O)C(c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1.
What is the InChIKey of N-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide?
The InChIKey is MRHTXGPAXDBCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-3-21-30-29(34)28(25-13-9-6-10-14-25)32(22-24-11-7-5-8-12-24)27(33)20-17-23-15-18-26(19-16-23)37(35,36)31-4-2/h3,5-16,18-19,28,31H,1,4,17,20-22H2,2H3,(H,30,34).
What are the key properties of N-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide?
N-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide has a molecular weight of 519.67 g/mol, XLogP of 3.99, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide is sourced from PubChem (CID 133236835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).