(4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline

C24H26FNO2S — CID 71722256

IUPAC(4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline
SMILESCc1ccc(/C(F)=C2/CN(S(=O)(=O)c3ccc(C)cc3)CC3=CCCCC32)cc1
InChIInChI=1S/C24H26FNO2S/c1-17-7-11-19(12-8-17)24(25)23-16-26(15-20-5-3-4-6-22(20)23)29(27,28)21-13-9-18(2)10-14-21/h5,7-14,22H,3-4,6,15-16H2,1-2H3/b24-23+
InChIKeyXQXSINPQPNRIER-WCWDXBQESA-N
MW411.54 g/mol
LogP5.42
Rot. Bonds3

About (4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline

(4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline (PubChem CID 71722256) has the molecular formula C24H26FNO2S and a molecular weight of 411.54 g/mol. Its IUPAC name is (4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline.

Molecular Properties

Compound Name(4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline
PubChem CID71722256
Molecular FormulaC24H26FNO2S
Molecular Weight411.54 g/mol
Exact Mass411.17
IUPAC Name(4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline
SMILESCc1ccc(/C(F)=C2/CN(S(=O)(=O)c3ccc(C)cc3)CC3=CCCCC32)cc1
InChIInChI=1S/C24H26FNO2S/c1-17-7-11-19(12-8-17)24(25)23-16-26(15-20-5-3-4-6-22(20)23)29(27,28)21-13-9-18(2)10-14-21/h5,7-14,22H,3-4,6,15-16H2,1-2H3/b24-23+
InChIKeyXQXSINPQPNRIER-WCWDXBQESA-N
XLogP5.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline with MolForge

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Related Compounds

(4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline
CID 139092712
N-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide
CID 139092719
(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
3-fluoro-1-(4-methylphenyl)sulfonylpiperidine
CID 102167204
(4-fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10869583
1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole
CID 102483049
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline?
The IUPAC name of (4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline (CID 71722256) is (4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline.
What is the SMILES notation for (4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline?
The canonical SMILES for (4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline is Cc1ccc(/C(F)=C2/CN(S(=O)(=O)c3ccc(C)cc3)CC3=CCCCC32)cc1.
What is the InChIKey of (4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline?
The InChIKey is XQXSINPQPNRIER-WCWDXBQESA-N. The full InChI is InChI=1S/C24H26FNO2S/c1-17-7-11-19(12-8-17)24(25)23-16-26(15-20-5-3-4-6-22(20)23)29(27,28)21-13-9-18(2)10-14-21/h5,7-14,22H,3-4,6,15-16H2,1-2H3/b24-23+.
What are the key properties of (4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline?
(4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline has a molecular weight of 411.54 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline is sourced from PubChem (CID 71722256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).