(4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene

C26H29BrClNO2S — CID 71512610

IUPAC(4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\Cl)c3ccc(Br)cc3)C3(CC=CCC(C)(C)C3)C2)cc1
InChIInChI=1S/C26H29BrClNO2S/c1-19-6-12-22(13-7-19)32(30,31)29-16-23(24(28)20-8-10-21(27)11-9-20)26(18-29)15-5-4-14-25(2,3)17-26/h4-13H,14-18H2,1-3H3/b24-23+
InChIKeyCNUITJQVOSVMJQ-WCWDXBQESA-N
MW534.95 g/mol
LogP7.16
Rot. Bonds3

About (4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene

(4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene (PubChem CID 71512610) has the molecular formula C26H29BrClNO2S and a molecular weight of 534.95 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene
PubChem CID71512610
Molecular FormulaC26H29BrClNO2S
Molecular Weight534.95 g/mol
Exact Mass533.08
IUPAC Name(4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\Cl)c3ccc(Br)cc3)C3(CC=CCC(C)(C)C3)C2)cc1
InChIInChI=1S/C26H29BrClNO2S/c1-19-6-12-22(13-7-19)32(30,31)29-16-23(24(28)20-8-10-21(27)11-9-20)26(18-29)15-5-4-14-25(2,3)17-26/h4-13H,14-18H2,1-3H3/b24-23+
InChIKeyCNUITJQVOSVMJQ-WCWDXBQESA-N
XLogP7.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene
CID 71513714
(4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine
CID 164676701
1-[(Z)-2-(4-bromophenyl)sulfonyl-1,2-dichloroethenyl]-4-methylbenzene
CID 138971276
4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 15167897
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416864
(4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
CID 139092720
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
(4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline
CID 139092712
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
CID 56776985
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene (CID 71512610) is (4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene is Cc1ccc(S(=O)(=O)N2C/C(=C(\Cl)c3ccc(Br)cc3)C3(CC=CCC(C)(C)C3)C2)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene?
The InChIKey is CNUITJQVOSVMJQ-WCWDXBQESA-N. The full InChI is InChI=1S/C26H29BrClNO2S/c1-19-6-12-22(13-7-19)32(30,31)29-16-23(24(28)20-8-10-21(27)11-9-20)26(18-29)15-5-4-14-25(2,3)17-26/h4-13H,14-18H2,1-3H3/b24-23+.
What are the key properties of (4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene?
(4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene has a molecular weight of 534.95 g/mol, XLogP of 7.16, 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)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene is sourced from PubChem (CID 71512610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).