(2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile

C22H32N2O2SSi — CID 71697499

IUPAC(2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile
SMILESCc1ccc(S(=O)(=O)N2CC(C)/C(=C(/C#N)[Si](C)(C)C)C23CCCCC3)cc1
InChIInChI=1S/C22H32N2O2SSi/c1-17-9-11-19(12-10-17)27(25,26)24-16-18(2)21(20(15-23)28(3,4)5)22(24)13-7-6-8-14-22/h9-12,18H,6-8,13-14,16H2,1-5H3/b21-20+
InChIKeyBOWBRJUJAPOMFZ-QZQOTICOSA-N
MW416.66 g/mol
LogP5.04
Rot. Bonds3

About (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile

(2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile (PubChem CID 71697499) has the molecular formula C22H32N2O2SSi and a molecular weight of 416.66 g/mol. Its IUPAC name is (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile.

Molecular Properties

Compound Name(2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile
PubChem CID71697499
Molecular FormulaC22H32N2O2SSi
Molecular Weight416.66 g/mol
Exact Mass416.20
IUPAC Name(2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile
SMILESCc1ccc(S(=O)(=O)N2CC(C)/C(=C(/C#N)[Si](C)(C)C)C23CCCCC3)cc1
InChIInChI=1S/C22H32N2O2SSi/c1-17-9-11-19(12-10-17)27(25,26)24-16-18(2)21(20(15-23)28(3,4)5)22(24)13-7-6-8-14-22/h9-12,18H,6-8,13-14,16H2,1-5H3/b21-20+
InChIKeyBOWBRJUJAPOMFZ-QZQOTICOSA-N
XLogP5.04
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.66
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]acetonitrile
CID 71697708
(2Z)-2-[2,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-tri(propan-2-yl)silylacetonitrile
CID 177419848
1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 90482026
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
1-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile
CID 43419784
1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 10799049
[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]methanol
CID 15707467
1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
CID 11234463
3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
CID 171355643
(5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one
CID 135066684
(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10063837
1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol
CID 102345343

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile?
The IUPAC name of (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile (CID 71697499) is (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile.
What is the SMILES notation for (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile?
The canonical SMILES for (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile is Cc1ccc(S(=O)(=O)N2CC(C)/C(=C(/C#N)[Si](C)(C)C)C23CCCCC3)cc1.
What is the InChIKey of (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile?
The InChIKey is BOWBRJUJAPOMFZ-QZQOTICOSA-N. The full InChI is InChI=1S/C22H32N2O2SSi/c1-17-9-11-19(12-10-17)27(25,26)24-16-18(2)21(20(15-23)28(3,4)5)22(24)13-7-6-8-14-22/h9-12,18H,6-8,13-14,16H2,1-5H3/b21-20+.
What are the key properties of (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile?
(2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile has a molecular weight of 416.66 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile is sourced from PubChem (CID 71697499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).