4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile

C13H16N2O3S — CID 81102847

IUPAC4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
SMILESCC1(O)CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C13H16N2O3S/c1-13(16)6-8-15(9-7-13)19(17,18)12-4-2-11(10-14)3-5-12/h2-5,16H,6-9H2,1H3
InChIKeyKASHADFNUOJSMK-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.09
Rot. Bonds2

About 4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile

4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile (PubChem CID 81102847) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
PubChem CID81102847
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
SMILESCC1(O)CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C13H16N2O3S/c1-13(16)6-8-15(9-7-13)19(17,18)12-4-2-11(10-14)3-5-12/h2-5,16H,6-9H2,1H3
InChIKeyKASHADFNUOJSMK-UHFFFAOYSA-N
XLogP1.09
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 120777230
3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile
CID 107404572
3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile
CID 107404581
4-(2,2,6,6-tetramethylmorpholin-4-yl)sulfonylbenzonitrile
CID 102743888
1-(benzenesulfonyl)-4-methylazepan-4-ol
CID 107407045
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103770
4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile
CID 97412488
tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156856759
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
4-methyl-1-[4-(methylamino)phenyl]sulfonylazepan-4-ol
CID 107405201
4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 118308396

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile (CID 81102847) is 4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile is CC1(O)CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile?
The InChIKey is KASHADFNUOJSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-13(16)6-8-15(9-7-13)19(17,18)12-4-2-11(10-14)3-5-12/h2-5,16H,6-9H2,1H3.
What are the key properties of 4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile?
4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile has a molecular weight of 280.35 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 81102847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).