1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylic acid

C14H17NO5S — CID 2512509

IUPAC1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C14H17NO5S/c1-10(16)12-3-2-4-13(9-12)21(19,20)15-7-5-11(6-8-15)14(17)18/h2-4,9,11H,5-8H2,1H3,(H,17,18)
InChIKeyKLMOKXABTXOXNC-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.37
Rot. Bonds4

About 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylic acid

1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 2512509) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID2512509
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C14H17NO5S/c1-10(16)12-3-2-4-13(9-12)21(19,20)15-7-5-11(6-8-15)14(17)18/h2-4,9,11H,5-8H2,1H3,(H,17,18)
InChIKeyKLMOKXABTXOXNC-UHFFFAOYSA-N
XLogP1.37
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylic acid (CID 2512509) is 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylic acid is CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is KLMOKXABTXOXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10(16)12-3-2-4-13(9-12)21(19,20)15-7-5-11(6-8-15)14(17)18/h2-4,9,11H,5-8H2,1H3,(H,17,18).
What are the key properties of 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 2512509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).