1-(benzenesulfonyl)piperidine-3-carboxylic acid

C12H15NO4S — CID 2769956

IUPAC1-(benzenesulfonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C12H15NO4S/c14-12(15)10-5-4-8-13(9-10)18(16,17)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,14,15)
InChIKeyJKVDTLWEIJKWGT-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.17
Rot. Bonds3

About 1-(benzenesulfonyl)piperidine-3-carboxylic acid

1-(benzenesulfonyl)piperidine-3-carboxylic acid (PubChem CID 2769956) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-(benzenesulfonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)piperidine-3-carboxylic acid
PubChem CID2769956
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name1-(benzenesulfonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C12H15NO4S/c14-12(15)10-5-4-8-13(9-10)18(16,17)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,14,15)
InChIKeyJKVDTLWEIJKWGT-UHFFFAOYSA-N
XLogP1.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)piperidine-3-carboxylic acid (CID 2769956) is 1-(benzenesulfonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-(benzenesulfonyl)piperidine-3-carboxylic acid?
The InChIKey is JKVDTLWEIJKWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-12(15)10-5-4-8-13(9-10)18(16,17)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,14,15).
What are the key properties of 1-(benzenesulfonyl)piperidine-3-carboxylic acid?
1-(benzenesulfonyl)piperidine-3-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 2769956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).