5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile

C12H15N3O3S — CID 43255805

IUPAC5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1cc(N)ccc1S(=O)(=O)N1CCC(O)CC1
InChIInChI=1S/C12H15N3O3S/c13-8-9-7-10(14)1-2-12(9)19(17,18)15-5-3-11(16)4-6-15/h1-2,7,11,16H,3-6,14H2
InChIKeyZKFWRTVGHLXRBD-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.29
Rot. Bonds2

About 5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile

5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile (PubChem CID 43255805) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile
PubChem CID43255805
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1cc(N)ccc1S(=O)(=O)N1CCC(O)CC1
InChIInChI=1S/C12H15N3O3S/c13-8-9-7-10(14)1-2-12(9)19(17,18)15-5-3-11(16)4-6-15/h1-2,7,11,16H,3-6,14H2
InChIKeyZKFWRTVGHLXRBD-UHFFFAOYSA-N
XLogP0.29
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile (CID 43255805) is 5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile is N#Cc1cc(N)ccc1S(=O)(=O)N1CCC(O)CC1.
What is the InChIKey of 5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile?
The InChIKey is ZKFWRTVGHLXRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c13-8-9-7-10(14)1-2-12(9)19(17,18)15-5-3-11(16)4-6-15/h1-2,7,11,16H,3-6,14H2.
What are the key properties of 5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile?
5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile has a molecular weight of 281.34 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 43255805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).