(4Z)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene

C23H23BrFNO2S — CID 71722675

IUPAC(4Z)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\F)c3ccc(Br)cc3)C3(C=CCCC3)C2)cc1
InChIInChI=1S/C23H23BrFNO2S/c1-17-5-11-20(12-6-17)29(27,28)26-15-21(23(16-26)13-3-2-4-14-23)22(25)18-7-9-19(24)10-8-18/h3,5-13H,2,4,14-16H2,1H3/b22-21+
InChIKeyVDQPELDRCRTCSC-QURGRASLSA-N
MW476.41 g/mol
LogP5.87
Rot. Bonds3

About (4Z)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene

(4Z)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene (PubChem CID 71722675) has the molecular formula C23H23BrFNO2S and a molecular weight of 476.41 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
PubChem CID71722675
Molecular FormulaC23H23BrFNO2S
Molecular Weight476.41 g/mol
Exact Mass475.06
IUPAC Name(4Z)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\F)c3ccc(Br)cc3)C3(C=CCCC3)C2)cc1
InChIInChI=1S/C23H23BrFNO2S/c1-17-5-11-20(12-6-17)29(27,28)26-15-21(23(16-26)13-3-2-4-14-23)22(25)18-7-9-19(24)10-8-18/h3,5-13H,2,4,14-16H2,1H3/b22-21+
InChIKeyVDQPELDRCRTCSC-QURGRASLSA-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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene (CID 71722675) is (4Z)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene is Cc1ccc(S(=O)(=O)N2C/C(=C(\F)c3ccc(Br)cc3)C3(C=CCCC3)C2)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene?
The InChIKey is VDQPELDRCRTCSC-QURGRASLSA-N. The full InChI is InChI=1S/C23H23BrFNO2S/c1-17-5-11-20(12-6-17)29(27,28)26-15-21(23(16-26)13-3-2-4-14-23)22(25)18-7-9-19(24)10-8-18/h3,5-13H,2,4,14-16H2,1H3/b22-21+.
What are the key properties of (4Z)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene?
(4Z)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene 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)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene is sourced from PubChem (CID 71722675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).