1-(2-chlorophenyl)sulfonylpiperidine-3-carboxylic acid

C12H14ClNO4S — CID 4991639

IUPAC1-(2-chlorophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccccc2Cl)C1
InChIInChI=1S/C12H14ClNO4S/c13-10-5-1-2-6-11(10)19(17,18)14-7-3-4-9(8-14)12(15)16/h1-2,5-6,9H,3-4,7-8H2,(H,15,16)
InChIKeyZIIVHPIAJQYXRH-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.83
Rot. Bonds3

About 1-(2-chlorophenyl)sulfonylpiperidine-3-carboxylic acid

1-(2-chlorophenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 4991639) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID4991639
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name1-(2-chlorophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccccc2Cl)C1
InChIInChI=1S/C12H14ClNO4S/c13-10-5-1-2-6-11(10)19(17,18)14-7-3-4-9(8-14)12(15)16/h1-2,5-6,9H,3-4,7-8H2,(H,15,16)
InChIKeyZIIVHPIAJQYXRH-UHFFFAOYSA-N
XLogP1.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-chlorophenyl)sulfonylpiperidine-3-carboxylic acid (CID 4991639) is 1-(2-chlorophenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chlorophenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chlorophenyl)sulfonylpiperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)c2ccccc2Cl)C1.
What is the InChIKey of 1-(2-chlorophenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is ZIIVHPIAJQYXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c13-10-5-1-2-6-11(10)19(17,18)14-7-3-4-9(8-14)12(15)16/h1-2,5-6,9H,3-4,7-8H2,(H,15,16).
What are the key properties of 1-(2-chlorophenyl)sulfonylpiperidine-3-carboxylic acid?
1-(2-chlorophenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 303.77 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 4991639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).