1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one

C22H18N2O5S — CID 10432357

IUPAC1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3C(=O)CC2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H18N2O5S/c1-15-6-12-18(13-7-15)30(28,29)23-20-5-3-2-4-19(20)22(25)14-21(23)16-8-10-17(11-9-16)24(26)27/h2-13,21H,14H2,1H3
InChIKeyZHJULZZPDDCNDE-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.43
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one

1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one (PubChem CID 10432357) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one
PubChem CID10432357
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3C(=O)CC2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H18N2O5S/c1-15-6-12-18(13-7-15)30(28,29)23-20-5-3-2-4-19(20)22(25)14-21(23)16-8-10-17(11-9-16)24(26)27/h2-13,21H,14H2,1H3
InChIKeyZHJULZZPDDCNDE-UHFFFAOYSA-N
XLogP4.43
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one
CID 1207324
[(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate
CID 139093469
(2S,6S)-6-(3-chlorophenyl)-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656253
(2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline
CID 46918843
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine
CID 11617134
4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one
CID 102265160
(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyridin-6-one
CID 122228868
[1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol
CID 139227850
3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one
CID 134845717
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one (CID 10432357) is 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one is Cc1ccc(S(=O)(=O)N2c3ccccc3C(=O)CC2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one?
The InChIKey is ZHJULZZPDDCNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-15-6-12-18(13-7-15)30(28,29)23-20-5-3-2-4-19(20)22(25)14-21(23)16-8-10-17(11-9-16)24(26)27/h2-13,21H,14H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one?
1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one has a molecular weight of 422.46 g/mol, XLogP of 4.43, 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-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one is sourced from PubChem (CID 10432357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).