(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine]

C26H23F3N2O2S — CID 139187922

IUPAC(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine]
SMILESCc1ccc(S(=O)(=O)N2C[C@@](C)(CC(F)(F)F)[C@]3(N=C3c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C26H23F3N2O2S/c1-18-12-14-20(15-13-18)34(32,33)31-17-24(2,16-25(27,28)29)26(21-10-6-7-11-22(21)31)23(30-26)19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3/t24-,26+/m1/s1
InChIKeyFDSNLXLQUMXKHY-RSXGOPAZSA-N
MW484.54 g/mol
LogP5.86
Rot. Bonds4

About (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine]

(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine] (PubChem CID 139187922) has the molecular formula C26H23F3N2O2S and a molecular weight of 484.54 g/mol. Its IUPAC name is (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine].

Molecular Properties

Compound Name(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine]
PubChem CID139187922
Molecular FormulaC26H23F3N2O2S
Molecular Weight484.54 g/mol
Exact Mass484.14
IUPAC Name(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine]
SMILESCc1ccc(S(=O)(=O)N2C[C@@](C)(CC(F)(F)F)[C@]3(N=C3c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C26H23F3N2O2S/c1-18-12-14-20(15-13-18)34(32,33)31-17-24(2,16-25(27,28)29)26(21-10-6-7-11-22(21)31)23(30-26)19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3/t24-,26+/m1/s1
InChIKeyFDSNLXLQUMXKHY-RSXGOPAZSA-N
XLogP5.86
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole
CID 102407362
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
1-(4-methylphenyl)sulfonyl-2-phenyl-4,5-dihydroimidazole
CID 34885089
3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one
CID 102140963
1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine]
CID 15507651
7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole
CID 126672322
1-(4-methylphenyl)sulfonyl-3-phenyl-2H-quinoline
CID 175302706
1-(4-methoxyphenyl)sulfonyl-3,3-dimethyl-2H-indole
CID 110669474
4-(2-iodoethyl)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-2H-1-benzazepine
CID 132529781
3-[fluoro-(4-phenylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154714054
(2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 101256655
4-(2-ethenylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ol
CID 164665252

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine]?
The IUPAC name of (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine] (CID 139187922) is (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine].
What is the SMILES notation for (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine]?
The canonical SMILES for (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine] is Cc1ccc(S(=O)(=O)N2C[C@@](C)(CC(F)(F)F)[C@]3(N=C3c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine]?
The InChIKey is FDSNLXLQUMXKHY-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H23F3N2O2S/c1-18-12-14-20(15-13-18)34(32,33)31-17-24(2,16-25(27,28)29)26(21-10-6-7-11-22(21)31)23(30-26)19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3/t24-,26+/m1/s1.
What are the key properties of (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine]?
(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine] has a molecular weight of 484.54 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine] is sourced from PubChem (CID 139187922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).