3-(benzenesulfonyl)piperidine-1-carboxylic acid

C12H15NO4S — CID 91356890

IUPAC3-(benzenesulfonyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C12H15NO4S/c14-12(15)13-8-4-7-11(9-13)18(16,17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,15)
InChIKeyMDOWULPQGFNMDI-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.60
Rot. Bonds2

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

3-(benzenesulfonyl)piperidine-1-carboxylic acid (PubChem CID 91356890) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-(benzenesulfonyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(benzenesulfonyl)piperidine-1-carboxylic acid
PubChem CID91356890
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-(benzenesulfonyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C12H15NO4S/c14-12(15)13-8-4-7-11(9-13)18(16,17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,15)
InChIKeyMDOWULPQGFNMDI-UHFFFAOYSA-N
XLogP1.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzoylpiperidine-3-sulfonyl chloride
CID 75480400
(3R)-3-(benzenesulfonyl)-N-ethylpyrrolidine-1-carboxamide
CID 97414974
phenyl-(3-pyrrolidin-1-ylsulfonylpiperidin-1-yl)methanone
CID 75474346
[3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone
CID 154870125
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 90584897
[4-(benzenesulfonyl)piperidin-1-yl]-cyclopentylmethanone
CID 90589335
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 71805583
[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129373838
(3S)-3-(benzenesulfonyl)-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 97354940
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 90586593
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone
CID 71805586
(3R)-3-(benzenesulfonyl)-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 129373851

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-(benzenesulfonyl)piperidine-1-carboxylic acid (CID 91356890) is 3-(benzenesulfonyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(benzenesulfonyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-(benzenesulfonyl)piperidine-1-carboxylic acid is O=C(O)N1CCCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-(benzenesulfonyl)piperidine-1-carboxylic acid?
The InChIKey is MDOWULPQGFNMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-12(15)13-8-4-7-11(9-13)18(16,17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,15).
What are the key properties of 3-(benzenesulfonyl)piperidine-1-carboxylic acid?
3-(benzenesulfonyl)piperidine-1-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 91356890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).