4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile

C12H14N2O3S — CID 43394264

IUPAC4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCC(O)C2)cc1
InChIInChI=1S/C12H14N2O3S/c13-8-10-3-5-12(6-4-10)18(16,17)14-7-1-2-11(15)9-14/h3-6,11,15H,1-2,7,9H2
InChIKeyPVHKGFIEIQSQSS-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.70
Rot. Bonds2

About 4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile

4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile (PubChem CID 43394264) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
PubChem CID43394264
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCC(O)C2)cc1
InChIInChI=1S/C12H14N2O3S/c13-8-10-3-5-12(6-4-10)18(16,17)14-7-1-2-11(15)9-14/h3-6,11,15H,1-2,7,9H2
InChIKeyPVHKGFIEIQSQSS-UHFFFAOYSA-N
XLogP0.70
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-iodophenyl)sulfonylpiperidin-3-ol
CID 71654100
4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 62536756
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47006010
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 107225183
4-(3-hydroxypiperidin-1-yl)sulfonylbenzaldehyde
CID 146636211
4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde
CID 155923738
methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
CID 79031900
4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile
CID 131902475
4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 27210791
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
2-[4-(3-hydroxypiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 43503048

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile (CID 43394264) is 4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCCC(O)C2)cc1.
What is the InChIKey of 4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile?
The InChIKey is PVHKGFIEIQSQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c13-8-10-3-5-12(6-4-10)18(16,17)14-7-1-2-11(15)9-14/h3-6,11,15H,1-2,7,9H2.
What are the key properties of 4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile?
4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile has a molecular weight of 266.32 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 43394264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).