(4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene

C23H24FNO2S — CID 139092720

IUPAC(4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\F)c3ccccc3)[C@@]3(C=CCCC3)C2)cc1
InChIInChI=1S/C23H24FNO2S/c1-18-10-12-20(13-11-18)28(26,27)25-16-21(22(24)19-8-4-2-5-9-19)23(17-25)14-6-3-7-15-23/h2,4-6,8-14H,3,7,15-17H2,1H3/b22-21+/t23-/m1/s1
InChIKeyYXILKBZVNBZSST-UDITXYAMSA-N
MW397.52 g/mol
LogP5.11
Rot. Bonds3

About (4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene

(4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene (PubChem CID 139092720) has the molecular formula C23H24FNO2S and a molecular weight of 397.52 g/mol. Its IUPAC name is (4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name(4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
PubChem CID139092720
Molecular FormulaC23H24FNO2S
Molecular Weight397.52 g/mol
Exact Mass397.15
IUPAC Name(4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\F)c3ccccc3)[C@@]3(C=CCCC3)C2)cc1
InChIInChI=1S/C23H24FNO2S/c1-18-10-12-20(13-11-18)28(26,27)25-16-21(22(24)19-8-4-2-5-9-19)23(17-25)14-6-3-7-15-23/h2,4-6,8-14H,3,7,15-17H2,1H3/b22-21+/t23-/m1/s1
InChIKeyYXILKBZVNBZSST-UDITXYAMSA-N
XLogP5.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-phenyl-4-(1-phenylethenyl)piperidine
CID 25147241
(4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
CID 11738296
[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone
CID 102402865
(3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416864
(4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene
CID 71513714
5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624
(2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile
CID 102359470
ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
CID 139188616
(4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline
CID 71722256
(1R,5R,12S,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511082
(1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511083
4-benzhydrylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 25147239

Frequently Asked Questions

What is the IUPAC name of (4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene?
The IUPAC name of (4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene (CID 139092720) is (4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene.
What is the SMILES notation for (4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene?
The canonical SMILES for (4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene is Cc1ccc(S(=O)(=O)N2C/C(=C(\F)c3ccccc3)[C@@]3(C=CCCC3)C2)cc1.
What is the InChIKey of (4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene?
The InChIKey is YXILKBZVNBZSST-UDITXYAMSA-N. The full InChI is InChI=1S/C23H24FNO2S/c1-18-10-12-20(13-11-18)28(26,27)25-16-21(22(24)19-8-4-2-5-9-19)23(17-25)14-6-3-7-15-23/h2,4-6,8-14H,3,7,15-17H2,1H3/b22-21+/t23-/m1/s1.
What are the key properties of (4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene?
(4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene has a molecular weight of 397.52 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene is sourced from PubChem (CID 139092720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).