1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one

C23H18N2O5S — CID 1207324

IUPAC1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C23H18N2O5S/c1-16-6-12-20(13-7-16)31(29,30)24-15-18(23(26)21-4-2-3-5-22(21)24)14-17-8-10-19(11-9-17)25(27)28/h2-14H,15H2,1H3
InChIKeyQHFJOXBQDXUAQC-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.38
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one

1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one (PubChem CID 1207324) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one
PubChem CID1207324
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C23H18N2O5S/c1-16-6-12-20(13-7-16)31(29,30)24-15-18(23(26)21-4-2-3-5-22(21)24)14-17-8-10-19(11-9-17)25(27)28/h2-14H,15H2,1H3
InChIKeyQHFJOXBQDXUAQC-UHFFFAOYSA-N
XLogP4.38
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
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

(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73050935
(3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
CID 5294067
(3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one
CID 6510018
(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 130249167
1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one
CID 10432357
ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134281
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 3625549
1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline
CID 134926206
1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 123323719
(3E,5E)-1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 129085544

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one (CID 1207324) is 1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one is Cc1ccc(S(=O)(=O)N2CC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one?
The InChIKey is QHFJOXBQDXUAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-16-6-12-20(13-7-16)31(29,30)24-15-18(23(26)21-4-2-3-5-22(21)24)14-17-8-10-19(11-9-17)25(27)28/h2-14H,15H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one?
1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one has a molecular weight of 434.47 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one is sourced from PubChem (CID 1207324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).