(4Z,5R)-4-[bromo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene

C24H26BrNO2S — CID 139092445

IUPAC(4Z,5R)-4-[bromo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\Br)c3ccccc3)[C@@]3(CC=CCCC3)C2)cc1
InChIInChI=1S/C24H26BrNO2S/c1-19-11-13-21(14-12-19)29(27,28)26-17-22(23(25)20-9-5-4-6-10-20)24(18-26)15-7-2-3-8-16-24/h2,4-7,9-14H,3,8,15-18H2,1H3/b23-22+/t24-/m1/s1
InChIKeyWFVYQCRZUJWWSK-ZWAUUNHWSA-N
MW472.45 g/mol
LogP5.92
Rot. Bonds3

About (4Z,5R)-4-[bromo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene

(4Z,5R)-4-[bromo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene (PubChem CID 139092445) has the molecular formula C24H26BrNO2S and a molecular weight of 472.45 g/mol. Its IUPAC name is (4Z,5R)-4-[bromo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene.

Molecular Properties

Compound Name(4Z,5R)-4-[bromo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene
PubChem CID139092445
Molecular FormulaC24H26BrNO2S
Molecular Weight472.45 g/mol
Exact Mass471.09
IUPAC Name(4Z,5R)-4-[bromo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\Br)c3ccccc3)[C@@]3(CC=CCCC3)C2)cc1
InChIInChI=1S/C24H26BrNO2S/c1-19-11-13-21(14-12-19)29(27,28)26-17-22(23(25)20-9-5-4-6-10-20)24(18-26)15-7-2-3-8-16-24/h2,4-7,9-14H,3,8,15-18H2,1H3/b23-22+/t24-/m1/s1
InChIKeyWFVYQCRZUJWWSK-ZWAUUNHWSA-N
XLogP5.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 55.92
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,5R)-4-[bromo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene?
The IUPAC name of (4Z,5R)-4-[bromo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene (CID 139092445) is (4Z,5R)-4-[bromo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene.
What is the SMILES notation for (4Z,5R)-4-[bromo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene?
The canonical SMILES for (4Z,5R)-4-[bromo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene is Cc1ccc(S(=O)(=O)N2C/C(=C(\Br)c3ccccc3)[C@@]3(CC=CCCC3)C2)cc1.
What is the InChIKey of (4Z,5R)-4-[bromo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene?
The InChIKey is WFVYQCRZUJWWSK-ZWAUUNHWSA-N. The full InChI is InChI=1S/C24H26BrNO2S/c1-19-11-13-21(14-12-19)29(27,28)26-17-22(23(25)20-9-5-4-6-10-20)24(18-26)15-7-2-3-8-16-24/h2,4-7,9-14H,3,8,15-18H2,1H3/b23-22+/t24-/m1/s1.
What are the key properties of (4Z,5R)-4-[bromo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene?
(4Z,5R)-4-[bromo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene has a molecular weight of 472.45 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5R)-4-[bromo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene is sourced from PubChem (CID 139092445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).