2-(4-cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid

C14H18N2O3S — CID 88896254

IUPAC2-(4-cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid
SMILESN#CC1(c2ccccc2)CCN(CCS(=O)(=O)O)CC1
InChIInChI=1S/C14H18N2O3S/c15-12-14(13-4-2-1-3-5-13)6-8-16(9-7-14)10-11-20(17,18)19/h1-5H,6-11H2,(H,17,18,19)
InChIKeyGNXKJTSOVPATBS-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.43
Rot. Bonds4

About 2-(4-cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid

2-(4-cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid (PubChem CID 88896254) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(4-cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(4-cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid
PubChem CID88896254
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-(4-cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid
SMILESN#CC1(c2ccccc2)CCN(CCS(=O)(=O)O)CC1
InChIInChI=1S/C14H18N2O3S/c15-12-14(13-4-2-1-3-5-13)6-8-16(9-7-14)10-11-20(17,18)19/h1-5H,6-11H2,(H,17,18,19)
InChIKeyGNXKJTSOVPATBS-UHFFFAOYSA-N
XLogP1.43
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid?
The IUPAC name of 2-(4-cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid (CID 88896254) is 2-(4-cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(4-cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid?
The canonical SMILES for 2-(4-cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid is N#CC1(c2ccccc2)CCN(CCS(=O)(=O)O)CC1.
What is the InChIKey of 2-(4-cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid?
The InChIKey is GNXKJTSOVPATBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c15-12-14(13-4-2-1-3-5-13)6-8-16(9-7-14)10-11-20(17,18)19/h1-5H,6-11H2,(H,17,18,19).
What are the key properties of 2-(4-cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid?
2-(4-cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid has a molecular weight of 294.38 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid is sourced from PubChem (CID 88896254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).