1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline

C22H18N2O4S — CID 134926206

IUPAC1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline
SMILESCc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)c3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C22H18N2O4S/c1-16-7-10-19(11-8-16)29(27,28)23-14-13-20(17-5-3-2-4-6-17)21-15-18(24(25)26)9-12-22(21)23/h2-13,15H,14H2,1H3
InChIKeyTVLGWSMYURCWLY-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.54
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline

1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline (PubChem CID 134926206) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline
PubChem CID134926206
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline
SMILESCc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)c3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C22H18N2O4S/c1-16-7-10-19(11-8-16)29(27,28)23-14-13-20(17-5-3-2-4-6-17)21-15-18(24(25)26)9-12-22(21)23/h2-13,15H,14H2,1H3
InChIKeyTVLGWSMYURCWLY-UHFFFAOYSA-N
XLogP4.54
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile
CID 71604782
1-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydropyridin-3-one
CID 102280475
1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one
CID 1207324
1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene
CID 19034467
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyridin-6-one
CID 102529446
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
[1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol
CID 139227850
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
7-methyl-4-(4-nitrophenyl)-3-phenyl-1,2-dihydronaphthalene
CID 129122010
(4'aR,5S)-3'-(4-methylphenyl)sulfonyl-8'-nitro-1-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 98401582

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline (CID 134926206) is 1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline is Cc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)c3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline?
The InChIKey is TVLGWSMYURCWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-16-7-10-19(11-8-16)29(27,28)23-14-13-20(17-5-3-2-4-6-17)21-15-18(24(25)26)9-12-22(21)23/h2-13,15H,14H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline?
1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline has a molecular weight of 406.46 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline is sourced from PubChem (CID 134926206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).