N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide

C24H22ClNO3S — CID 101494243

IUPACN-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)/C=C/c2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C24H22ClNO3S/c1-18-7-15-23(16-8-18)30(28,29)26-24(20-5-3-2-4-6-20)17-22(27)14-11-19-9-12-21(25)13-10-19/h2-16,24,26H,17H2,1H3/b14-11+
InChIKeyCZWWXWNDXMINQL-SDNWHVSQSA-N
MW439.96 g/mol
LogP5.34
Rot. Bonds8

About N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide

N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide (PubChem CID 101494243) has the molecular formula C24H22ClNO3S and a molecular weight of 439.96 g/mol. Its IUPAC name is N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
PubChem CID101494243
Molecular FormulaC24H22ClNO3S
Molecular Weight439.96 g/mol
Exact Mass439.10
IUPAC NameN-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)/C=C/c2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C24H22ClNO3S/c1-18-7-15-23(16-8-18)30(28,29)26-24(20-5-3-2-4-6-20)17-22(27)14-11-19-9-12-21(25)13-10-19/h2-16,24,26H,17H2,1H3/b14-11+
InChIKeyCZWWXWNDXMINQL-SDNWHVSQSA-N
XLogP5.34
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.96
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide
CID 45379252
S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate
CID 16731789
N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide
CID 134499747
3-[(4-chlorophenyl)sulfonylamino]-N-(3-methylphenyl)-3-phenylpropanamide
CID 50740235
N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 101424945
N-[1-(4-chlorophenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102575603
N-[(Z,1R)-1,4-diphenylbut-3-enyl]-4-methylbenzenesulfonamide
CID 11696524
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264
(3R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127559
4-methyl-N-(3-oxo-1-phenylpropyl)benzenesulfonamide
CID 16743861

Frequently Asked Questions

What is the IUPAC name of N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide (CID 101494243) is N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CC(=O)/C=C/c2ccc(Cl)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide?
The InChIKey is CZWWXWNDXMINQL-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H22ClNO3S/c1-18-7-15-23(16-8-18)30(28,29)26-24(20-5-3-2-4-6-20)17-22(27)14-11-19-9-12-21(25)13-10-19/h2-16,24,26H,17H2,1H3/b14-11+.
What are the key properties of N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide?
N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide has a molecular weight of 439.96 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101494243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).