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

C12H14ClNO4S — CID 2769959

IUPAC1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14ClNO4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8H2,(H,15,16)
InChIKeyDZFXLKMJEOGJLV-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.83
Rot. Bonds3

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

1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 2769959) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID2769959
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14ClNO4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8H2,(H,15,16)
InChIKeyDZFXLKMJEOGJLV-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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Related Compounds

1-(4-Chlorobenzenesulfonyl)piperidine-4-carboxylic acid
CID 737839
1-(Phenylsulfonyl)piperidine-3-carboxylic acid
CID 2769956
1-(4-Fluorobenzenesulfonyl)piperidine-3-carboxylic acid
CID 2770512
1-[3-(2-Chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 71449917
1-[4-(2-Chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 71457072
Ethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 2813338
1-[4-(4-Chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 71453565
1-[2-(2-Chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 71455288
1-((4-Chlorophenyl)sulfonyl)piperidine-2-carboxylic acid
CID 2769958
Ethyl 1-[(4-chlorophenyl)sulfonyl]piperidine-3-carboxylate
CID 3145077
4-Piperidineacetic acid, 1-[(4-chlorophenyl)sulfonyl]-
CID 25220640
(1-[(4-Chlorophenyl)sulfonyl]piperidin-2-YL)acetic acid
CID 44116860

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylic acid (CID 2769959) is 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is DZFXLKMJEOGJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8H2,(H,15,16).
What are the key properties of 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylic acid?
1-(4-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-(4-chlorophenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 2769959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).