3-(4-cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid

C15H20N2O3S — CID 11738379

IUPAC3-(4-cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid
SMILESN#CC1(c2ccccc2)CCN(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C15H20N2O3S/c16-13-15(14-5-2-1-3-6-14)7-10-17(11-8-15)9-4-12-21(18,19)20/h1-3,5-6H,4,7-12H2,(H,18,19,20)
InChIKeySDYIOJLGAYUJQN-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.82
Rot. Bonds5

About 3-(4-cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid

3-(4-cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid (PubChem CID 11738379) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-(4-cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid
PubChem CID11738379
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-(4-cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid
SMILESN#CC1(c2ccccc2)CCN(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C15H20N2O3S/c16-13-15(14-5-2-1-3-6-14)7-10-17(11-8-15)9-4-12-21(18,19)20/h1-3,5-6H,4,7-12H2,(H,18,19,20)
InChIKeySDYIOJLGAYUJQN-UHFFFAOYSA-N
XLogP1.82
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.82
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 3-(4-cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(4-cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid (CID 11738379) is 3-(4-cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid is N#CC1(c2ccccc2)CCN(CCCS(=O)(=O)O)CC1.
What is the InChIKey of 3-(4-cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid?
The InChIKey is SDYIOJLGAYUJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c16-13-15(14-5-2-1-3-6-14)7-10-17(11-8-15)9-4-12-21(18,19)20/h1-3,5-6H,4,7-12H2,(H,18,19,20).
What are the key properties of 3-(4-cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid?
3-(4-cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid has a molecular weight of 308.40 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 11738379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).