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

C19H24N2O2S — CID 71697708

IUPAC(2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]acetonitrile
SMILESCc1ccc(S(=O)(=O)N2CC(C)/C(=C\C#N)C23CCCCC3)cc1
InChIInChI=1S/C19H24N2O2S/c1-15-6-8-17(9-7-15)24(22,23)21-14-16(2)18(10-13-20)19(21)11-4-3-5-12-19/h6-10,16H,3-5,11-12,14H2,1-2H3/b18-10+
InChIKeyBABDDFKCYUHOLA-VCHYOVAHSA-N
MW344.48 g/mol
LogP3.79
Rot. Bonds2

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

(2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]acetonitrile (PubChem CID 71697708) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]acetonitrile
PubChem CID71697708
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name(2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]acetonitrile
SMILESCc1ccc(S(=O)(=O)N2CC(C)/C(=C\C#N)C23CCCCC3)cc1
InChIInChI=1S/C19H24N2O2S/c1-15-6-8-17(9-7-15)24(22,23)21-14-16(2)18(10-13-20)19(21)11-4-3-5-12-19/h6-10,16H,3-5,11-12,14H2,1-2H3/b18-10+
InChIKeyBABDDFKCYUHOLA-VCHYOVAHSA-N
XLogP3.79
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-trimethylsilylacetonitrile
CID 71697499
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
(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-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile
CID 43419784
1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 10799049
1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 90482026
1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
CID 11234463
3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene
CID 46915556
(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10063837
[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]methanol
CID 15707467
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1,2,3-tris-(4-methylphenyl)sulfonyltriazonane
CID 19101087

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]acetonitrile (CID 71697708) is (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]acetonitrile is Cc1ccc(S(=O)(=O)N2CC(C)/C(=C\C#N)C23CCCCC3)cc1.
What is the InChIKey of (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]acetonitrile?
The InChIKey is BABDDFKCYUHOLA-VCHYOVAHSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-15-6-8-17(9-7-15)24(22,23)21-14-16(2)18(10-13-20)19(21)11-4-3-5-12-19/h6-10,16H,3-5,11-12,14H2,1-2H3/b18-10+.
What are the key properties of (2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]acetonitrile?
(2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]acetonitrile has a molecular weight of 344.48 g/mol, XLogP of 3.79, 2 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]acetonitrile is sourced from PubChem (CID 71697708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).