N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide

C24H21ClN2O5S — CID 45379252

IUPACN-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)/C=C/c2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H21ClN2O5S/c1-17-2-14-23(15-3-17)33(31,32)26-24(19-7-11-21(12-8-19)27(29)30)16-22(28)13-6-18-4-9-20(25)10-5-18/h2-15,24,26H,16H2,1H3/b13-6+
InChIKeyLVLWXXDTEHXOFM-AWNIVKPZSA-N
MW484.96 g/mol
LogP5.25
Rot. Bonds9

About N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide

N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide (PubChem CID 45379252) has the molecular formula C24H21ClN2O5S and a molecular weight of 484.96 g/mol. Its IUPAC name is N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide
PubChem CID45379252
Molecular FormulaC24H21ClN2O5S
Molecular Weight484.96 g/mol
Exact Mass484.09
IUPAC NameN-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)/C=C/c2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H21ClN2O5S/c1-17-2-14-23(15-3-17)33(31,32)26-24(19-7-11-21(12-8-19)27(29)30)16-22(28)13-6-18-4-9-20(25)10-5-18/h2-15,24,26H,16H2,1H3/b13-6+
InChIKeyLVLWXXDTEHXOFM-AWNIVKPZSA-N
XLogP5.25
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
CID 101494243
N-[(1R)-1-(4-chlorophenyl)-2-oxopropyl]-4-nitrobenzenesulfonamide
CID 101440796
(E)-N-[1-(4-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17328319
N-[1-(4-chlorophenyl)pent-4-enyl]-4-methylbenzenesulfonamide
CID 25019219
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
(4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate
CID 135065452
S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate
CID 16731789
[2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate
CID 139224229
N-[1-(4-chlorophenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102575603
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
CID 11211463

Frequently Asked Questions

What is the IUPAC name of N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide (CID 45379252) is N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CC(=O)/C=C/c2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide?
The InChIKey is LVLWXXDTEHXOFM-AWNIVKPZSA-N. The full InChI is InChI=1S/C24H21ClN2O5S/c1-17-2-14-23(15-3-17)33(31,32)26-24(19-7-11-21(12-8-19)27(29)30)16-22(28)13-6-18-4-9-20(25)10-5-18/h2-15,24,26H,16H2,1H3/b13-6+.
What are the key properties of N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide?
N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide has a molecular weight of 484.96 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 45379252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).