1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid

C13H14N2O4S — CID 7131095

IUPAC1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C13H14N2O4S/c14-9-10-1-3-12(4-2-10)20(18,19)15-7-5-11(6-8-15)13(16)17/h1-4,11H,5-8H2,(H,16,17)
InChIKeyZQEBOWPRCWAPOI-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.04
Rot. Bonds3

About 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid

1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 7131095) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID7131095
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C13H14N2O4S/c14-9-10-1-3-12(4-2-10)20(18,19)15-7-5-11(6-8-15)13(16)17/h1-4,11H,5-8H2,(H,16,17)
InChIKeyZQEBOWPRCWAPOI-UHFFFAOYSA-N
XLogP1.04
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Benzylsulfonyl)piperidine-4-carboxylic acid
CID 16776857
Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
1-((E)-2-phenylethenesulfonyl)piperidine-4-carboxylic acid
CID 885509
1-(4-Methylbenzenesulfonyl)piperidine-3-carboxylic acid
CID 2769960
1-[(4-Ethylphenyl)sulfonyl]piperidine-4-carboxylic acid
CID 723331
1-((4-Methylphenyl)sulfonyl)-4-piperidinecarboxylic acid
CID 737840
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
1-(Mesitylsulfonyl)piperidine-4-carboxylic acid
CID 2770159
1-(Benzenesulfonyl)piperidine-4-carboxylic acid
CID 737718
1-[(4-Fluorophenyl)sulfonyl]-4-piperidinecarboxylic acid
CID 737844
1-[4-(Trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid
CID 846258
Methyl 1-[(4-methylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 683287

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid (CID 7131095) is 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid is N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is ZQEBOWPRCWAPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c14-9-10-1-3-12(4-2-10)20(18,19)15-7-5-11(6-8-15)13(16)17/h1-4,11H,5-8H2,(H,16,17).
What are the key properties of 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid?
1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 7131095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).