4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile

C22H22N2O3S — CID 166027388

IUPAC4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile
SMILESCC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3C#N)cc2)CC1
InChIInChI=1S/C22H22N2O3S/c1-22(25)10-8-16(9-11-22)15-28(26,27)20-5-3-18(4-6-20)21-7-2-17(13-23)12-19(21)14-24/h2-7,12,16,25H,8-11,15H2,1H3
InChIKeyYGILXLIYPHECGU-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.81
Rot. Bonds4

About 4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile

4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 166027388) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile
PubChem CID166027388
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile
SMILESCC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3C#N)cc2)CC1
InChIInChI=1S/C22H22N2O3S/c1-22(25)10-8-16(9-11-22)15-28(26,27)20-5-3-18(4-6-20)21-7-2-17(13-23)12-19(21)14-24/h2-7,12,16,25H,8-11,15H2,1H3
InChIKeyYGILXLIYPHECGU-UHFFFAOYSA-N
XLogP3.81
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]benzonitrile
CID 167680938
3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile
CID 153404221
4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile
CID 146397627
3-cyano-4-[(4-hydroxy-4-methylcyclohexyl)methoxy]benzenesulfonamide
CID 67227237
4-(4-hydroxyphenyl)benzene-1,3-dicarbonitrile
CID 15541186
4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile
CID 58292301
5-cyano-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]pyridine-3-sulfonamide
CID 67227799
3-cyano-N-(cyclopropylmethyl)-4-(4-ethylphenyl)benzenesulfonamide
CID 162354189
4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 81102847
4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile
CID 146397699
2-[4-(2,4-dicyanophenyl)phenyl]thiophene-3-carboxamide
CID 69252497
2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene
CID 153404172

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile (CID 166027388) is 4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile is CC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3C#N)cc2)CC1.
What is the InChIKey of 4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is YGILXLIYPHECGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-22(25)10-8-16(9-11-22)15-28(26,27)20-5-3-18(4-6-20)21-7-2-17(13-23)12-19(21)14-24/h2-7,12,16,25H,8-11,15H2,1H3.
What are the key properties of 4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile?
4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 394.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 166027388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).