(3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid

C12H13ClFNO4S — CID 104937173

IUPAC(3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(S(=O)(=O)c2cc(F)ccc2Cl)C1
InChIInChI=1S/C12H13ClFNO4S/c13-10-4-3-9(14)6-11(10)20(18,19)15-5-1-2-8(7-15)12(16)17/h3-4,6,8H,1-2,5,7H2,(H,16,17)/t8-/m1/s1
InChIKeyVUQNBKGMFZLHNS-MRVPVSSYSA-N
MW321.76 g/mol
LogP1.96
Rot. Bonds3

About (3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid

(3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 104937173) has the molecular formula C12H13ClFNO4S and a molecular weight of 321.76 g/mol. Its IUPAC name is (3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID104937173
Molecular FormulaC12H13ClFNO4S
Molecular Weight321.76 g/mol
Exact Mass321.02
IUPAC Name(3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(S(=O)(=O)c2cc(F)ccc2Cl)C1
InChIInChI=1S/C12H13ClFNO4S/c13-10-4-3-9(14)6-11(10)20(18,19)15-5-1-2-8(7-15)12(16)17/h3-4,6,8H,1-2,5,7H2,(H,16,17)/t8-/m1/s1
InChIKeyVUQNBKGMFZLHNS-MRVPVSSYSA-N
XLogP1.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 2971952
1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid
CID 107526936
(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862650
(2R)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862709
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359
3-(2-chloroethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine
CID 105400625
(3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 136580982
(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 78923457
1-[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanone
CID 63846761
6-(2-chloro-5-fluorophenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylic acid
CID 166237221
1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031991

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid (CID 104937173) is (3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(S(=O)(=O)c2cc(F)ccc2Cl)C1.
What is the InChIKey of (3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is VUQNBKGMFZLHNS-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13ClFNO4S/c13-10-4-3-9(14)6-11(10)20(18,19)15-5-1-2-8(7-15)12(16)17/h3-4,6,8H,1-2,5,7H2,(H,16,17)/t8-/m1/s1.
What are the key properties of (3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid?
(3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 321.76 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 104937173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).