1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

C13H15ClFNO4S — CID 122083294

IUPAC1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C13H15ClFNO4S/c1-8-5-6-9(13(17)18)7-16(8)21(19,20)11-4-2-3-10(14)12(11)15/h2-4,8-9H,5-7H2,1H3,(H,17,18)
InChIKeyNEABIAMIPRSVOP-UHFFFAOYSA-N
MW335.78 g/mol
LogP2.35
Rot. Bonds3

About 1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (PubChem CID 122083294) has the molecular formula C13H15ClFNO4S and a molecular weight of 335.78 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
PubChem CID122083294
Molecular FormulaC13H15ClFNO4S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C13H15ClFNO4S/c1-8-5-6-9(13(17)18)7-16(8)21(19,20)11-4-2-3-10(14)12(11)15/h2-4,8-9H,5-7H2,1H3,(H,17,18)
InChIKeyNEABIAMIPRSVOP-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-(5-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104589
6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122083292
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104317
1-(2-chloro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104414
1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 43361281
[4-(3-chloro-2-fluorophenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81219427
1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104267
(3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 166290702
6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104341
[(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone
CID 148836938
1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083324
6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122104356

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (CID 122083294) is 1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1S(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The InChIKey is NEABIAMIPRSVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4S/c1-8-5-6-9(13(17)18)7-16(8)21(19,20)11-4-2-3-10(14)12(11)15/h2-4,8-9H,5-7H2,1H3,(H,17,18).
What are the key properties of 1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-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-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122083294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).