1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid

C13H15ClFNO4S — CID 107070090

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1C(=O)O
InChIInChI=1S/C13H15ClFNO4S/c1-8-3-2-6-16(12(8)13(17)18)21(19,20)9-4-5-11(15)10(14)7-9/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,18)
InChIKeyXSCQLUKTQJZUPK-UHFFFAOYSA-N
MW335.78 g/mol
LogP2.35
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid

1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid (PubChem CID 107070090) has the molecular formula C13H15ClFNO4S and a molecular weight of 335.78 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
PubChem CID107070090
Molecular FormulaC13H15ClFNO4S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1C(=O)O
InChIInChI=1S/C13H15ClFNO4S/c1-8-3-2-6-16(12(8)13(17)18)21(19,20)9-4-5-11(15)10(14)7-9/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,18)
InChIKeyXSCQLUKTQJZUPK-UHFFFAOYSA-N
XLogP2.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070159
1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070018
[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 97236322
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
1-(3-chloro-4-fluorophenyl)sulfonyl-2-pyrrolidin-2-ylpyrrolidine
CID 62275091
(3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342865
1-(3-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43241328
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-fluorophenyl)pyrrolidine
CID 51856127
1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43235907
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-(3-chloro-4-fluorophenyl)sulfonyl-2-methylpiperazine
CID 62672089
8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 161172745

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid (CID 107070090) is 1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid is CC1CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1C(=O)O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid?
The InChIKey is XSCQLUKTQJZUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4S/c1-8-3-2-6-16(12(8)13(17)18)21(19,20)9-4-5-11(15)10(14)7-9/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid?
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid has a molecular weight of 335.78 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107070090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).