1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile

C23H18N2O2S2 — CID 71604782

IUPAC1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CC=C(Sc3ccccc3)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C23H18N2O2S2/c1-17-7-10-20(11-8-17)29(26,27)25-14-13-23(28-19-5-3-2-4-6-19)21-15-18(16-24)9-12-22(21)25/h2-13,15H,14H2,1H3
InChIKeyFZZQQSODZATJDG-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.21
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile

1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile (PubChem CID 71604782) has the molecular formula C23H18N2O2S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile
PubChem CID71604782
Molecular FormulaC23H18N2O2S2
Molecular Weight418.54 g/mol
Exact Mass418.08
IUPAC Name1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CC=C(Sc3ccccc3)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C23H18N2O2S2/c1-17-7-10-20(11-8-17)29(26,27)25-14-13-23(28-19-5-3-2-4-6-19)21-15-18(16-24)9-12-22(21)25/h2-13,15H,14H2,1H3
InChIKeyFZZQQSODZATJDG-UHFFFAOYSA-N
XLogP5.21
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline
CID 134926206
2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 177360706
4-butyltellanyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 71664020
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile
CID 16797153
4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175996016
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
N-(4-cyanophenyl)-4-methyl-N-phenylbenzenesulfonamide
CID 22292988
1-(benzenesulfonyl)-5-methyl-2,3-dihydroindole
CID 110713907
4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile
CID 798190
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
[5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide
CID 177360683

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile (CID 71604782) is 1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile is Cc1ccc(S(=O)(=O)N2CC=C(Sc3ccccc3)c3cc(C#N)ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile?
The InChIKey is FZZQQSODZATJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S2/c1-17-7-10-20(11-8-17)29(26,27)25-14-13-23(28-19-5-3-2-4-6-19)21-15-18(16-24)9-12-22(21)25/h2-13,15H,14H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile?
1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile has a molecular weight of 418.54 g/mol, XLogP of 5.21, 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-4-phenylsulfanyl-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 71604782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).