4-[3-(6-methylsulfonyl-3-pyridinyl)spiro[4.4]non-2-en-2-yl]benzonitrile

C22H22N2O2S — CID 18933720

IUPAC4-[3-(6-methylsulfonyl-3-pyridinyl)spiro[4.4]non-2-en-2-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(C#N)cc3)CC3(CCCC3)C2)cn1
InChIInChI=1S/C22H22N2O2S/c1-27(25,26)21-9-8-18(15-24-21)20-13-22(10-2-3-11-22)12-19(20)17-6-4-16(14-23)5-7-17/h4-9,15H,2-3,10-13H2,1H3
InChIKeyYWORCVRMSCWRCS-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.62
Rot. Bonds3

About 4-[3-(6-methylsulfonyl-3-pyridinyl)spiro[4.4]non-2-en-2-yl]benzonitrile

4-[3-(6-methylsulfonyl-3-pyridinyl)spiro[4.4]non-2-en-2-yl]benzonitrile (PubChem CID 18933720) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-[3-(6-methylsulfonyl-3-pyridinyl)spiro[4.4]non-2-en-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(6-methylsulfonyl-3-pyridinyl)spiro[4.4]non-2-en-2-yl]benzonitrile
PubChem CID18933720
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name4-[3-(6-methylsulfonyl-3-pyridinyl)spiro[4.4]non-2-en-2-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(C#N)cc3)CC3(CCCC3)C2)cn1
InChIInChI=1S/C22H22N2O2S/c1-27(25,26)21-9-8-18(15-24-21)20-13-22(10-2-3-11-22)12-19(20)17-6-4-16(14-23)5-7-17/h4-9,15H,2-3,10-13H2,1H3
InChIKeyYWORCVRMSCWRCS-UHFFFAOYSA-N
XLogP4.62
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(4-methoxyphenyl)spiro[4.4]non-2-en-3-yl]-2-methylsulfonylpyridine
CID 18933942
5-[2-(4-cyanophenyl)cyclopenten-1-yl]pyridine-2-sulfonamide
CID 22917300
[4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide
CID 139746258
4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]benzonitrile
CID 43675232
7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene
CID 18933961
4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide
CID 18933691
4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide
CID 150254102
2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine
CID 18934071
[4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide
CID 139746315
4-[3-(5-methylsulfanyl-2-pyridinyl)spiro[4.4]non-2-en-2-yl]benzenesulfonamide
CID 18933883
5-cyanopyridine-2-sulfonamide
CID 22113934
4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide
CID 18934094

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-methylsulfonyl-3-pyridinyl)spiro[4.4]non-2-en-2-yl]benzonitrile?
The IUPAC name of 4-[3-(6-methylsulfonyl-3-pyridinyl)spiro[4.4]non-2-en-2-yl]benzonitrile (CID 18933720) is 4-[3-(6-methylsulfonyl-3-pyridinyl)spiro[4.4]non-2-en-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-(6-methylsulfonyl-3-pyridinyl)spiro[4.4]non-2-en-2-yl]benzonitrile?
The canonical SMILES for 4-[3-(6-methylsulfonyl-3-pyridinyl)spiro[4.4]non-2-en-2-yl]benzonitrile is CS(=O)(=O)c1ccc(C2=C(c3ccc(C#N)cc3)CC3(CCCC3)C2)cn1.
What is the InChIKey of 4-[3-(6-methylsulfonyl-3-pyridinyl)spiro[4.4]non-2-en-2-yl]benzonitrile?
The InChIKey is YWORCVRMSCWRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-27(25,26)21-9-8-18(15-24-21)20-13-22(10-2-3-11-22)12-19(20)17-6-4-16(14-23)5-7-17/h4-9,15H,2-3,10-13H2,1H3.
What are the key properties of 4-[3-(6-methylsulfonyl-3-pyridinyl)spiro[4.4]non-2-en-2-yl]benzonitrile?
4-[3-(6-methylsulfonyl-3-pyridinyl)spiro[4.4]non-2-en-2-yl]benzonitrile has a molecular weight of 378.50 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-methylsulfonyl-3-pyridinyl)spiro[4.4]non-2-en-2-yl]benzonitrile is sourced from PubChem (CID 18933720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).