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

C12H14ClNO4S — CID 737839

IUPAC1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C12H14ClNO4S/c13-10-1-3-11(4-2-10)19(17,18)14-7-5-9(6-8-14)12(15)16/h1-4,9H,5-8H2,(H,15,16)
InChIKeyWQUWIRWFTDFGFT-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.83
Rot. Bonds3

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

1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 737839) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID737839
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C12H14ClNO4S/c13-10-1-3-11(4-2-10)19(17,18)14-7-5-9(6-8-14)12(15)16/h1-4,9H,5-8H2,(H,15,16)
InChIKeyWQUWIRWFTDFGFT-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-(4-chlorophenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylic acid (CID 737839) is 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is WQUWIRWFTDFGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c13-10-1-3-11(4-2-10)19(17,18)14-7-5-9(6-8-14)12(15)16/h1-4,9H,5-8H2,(H,15,16).
What are the key properties of 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylic acid?
1-(4-chlorophenyl)sulfonylpiperidine-4-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-(4-chlorophenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 737839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).