2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid

C16H20N2O3S — CID 175185586

IUPAC2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCC1CCN(c2ccnc3ccccc23)CC1
InChIInChI=1S/C16H20N2O3S/c19-22(20,21)12-8-13-6-10-18(11-7-13)16-5-9-17-15-4-2-1-3-14(15)16/h1-5,9,13H,6-8,10-12H2,(H,19,20,21)
InChIKeyCDRSAADJVKTWRD-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.73
Rot. Bonds4

About 2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid

2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid (PubChem CID 175185586) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid
PubChem CID175185586
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCC1CCN(c2ccnc3ccccc23)CC1
InChIInChI=1S/C16H20N2O3S/c19-22(20,21)12-8-13-6-10-18(11-7-13)16-5-9-17-15-4-2-1-3-14(15)16/h1-5,9,13H,6-8,10-12H2,(H,19,20,21)
InChIKeyCDRSAADJVKTWRD-UHFFFAOYSA-N
XLogP2.73
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid?
The IUPAC name of 2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid (CID 175185586) is 2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid?
The canonical SMILES for 2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid is O=S(=O)(O)CCC1CCN(c2ccnc3ccccc23)CC1.
What is the InChIKey of 2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid?
The InChIKey is CDRSAADJVKTWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c19-22(20,21)12-8-13-6-10-18(11-7-13)16-5-9-17-15-4-2-1-3-14(15)16/h1-5,9,13H,6-8,10-12H2,(H,19,20,21).
What are the key properties of 2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid?
2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid has a molecular weight of 320.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid is sourced from PubChem (CID 175185586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).