(4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline

C23H23BrFNO2S — CID 139092712

IUPAC(4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline
SMILESCc1ccc(S(=O)(=O)N2CC3=CCCC[C@H]3/C(=C(/F)c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C23H23BrFNO2S/c1-16-6-12-20(13-7-16)29(27,28)26-14-18-4-2-3-5-21(18)22(15-26)23(25)17-8-10-19(24)11-9-17/h4,6-13,21H,2-3,5,14-15H2,1H3/b23-22+/t21-/m1/s1
InChIKeyPPGSQVKJVJSWBW-FBNDGMMSSA-N
MW476.41 g/mol
LogP5.87
Rot. Bonds3

About (4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline

(4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline (PubChem CID 139092712) has the molecular formula C23H23BrFNO2S and a molecular weight of 476.41 g/mol. Its IUPAC name is (4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline.

Molecular Properties

Compound Name(4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline
PubChem CID139092712
Molecular FormulaC23H23BrFNO2S
Molecular Weight476.41 g/mol
Exact Mass475.06
IUPAC Name(4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline
SMILESCc1ccc(S(=O)(=O)N2CC3=CCCC[C@H]3/C(=C(/F)c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C23H23BrFNO2S/c1-16-6-12-20(13-7-16)29(27,28)26-14-18-4-2-3-5-21(18)22(15-26)23(25)17-8-10-19(24)11-9-17/h4,6-13,21H,2-3,5,14-15H2,1H3/b23-22+/t21-/m1/s1
InChIKeyPPGSQVKJVJSWBW-FBNDGMMSSA-N
XLogP5.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 55.87
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

(4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline
CID 71722256
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
4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 15167897
(3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine
CID 139050114
(3S)-N-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078601
(1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene
CID 11221529
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
1-(4-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium
CID 8744789
(4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
CID 139092720
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903

Frequently Asked Questions

What is the IUPAC name of (4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline?
The IUPAC name of (4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline (CID 139092712) is (4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline.
What is the SMILES notation for (4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline?
The canonical SMILES for (4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline is Cc1ccc(S(=O)(=O)N2CC3=CCCC[C@H]3/C(=C(/F)c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of (4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline?
The InChIKey is PPGSQVKJVJSWBW-FBNDGMMSSA-N. The full InChI is InChI=1S/C23H23BrFNO2S/c1-16-6-12-20(13-7-16)29(27,28)26-14-18-4-2-3-5-21(18)22(15-26)23(25)17-8-10-19(24)11-9-17/h4,6-13,21H,2-3,5,14-15H2,1H3/b23-22+/t21-/m1/s1.
What are the key properties of (4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline?
(4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline has a molecular weight of 476.41 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline is sourced from PubChem (CID 139092712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).