1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C13H15BrFNO4S — CID 122105860

IUPAC1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cc(F)ccc2Br)C1
InChIInChI=1S/C13H15BrFNO4S/c1-8-4-9(13(17)18)7-16(6-8)21(19,20)12-5-10(15)2-3-11(12)14/h2-3,5,8-9H,4,6-7H2,1H3,(H,17,18)
InChIKeyZPSSAOKNFJOZQZ-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.32
Rot. Bonds3

About 1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105860) has the molecular formula C13H15BrFNO4S and a molecular weight of 380.24 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105860
Molecular FormulaC13H15BrFNO4S
Molecular Weight380.24 g/mol
Exact Mass378.99
IUPAC Name1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cc(F)ccc2Br)C1
InChIInChI=1S/C13H15BrFNO4S/c1-8-4-9(13(17)18)7-16(6-8)21(19,20)12-5-10(15)2-3-11(12)14/h2-3,5,8-9H,4,6-7H2,1H3,(H,17,18)
InChIKeyZPSSAOKNFJOZQZ-UHFFFAOYSA-N
XLogP2.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105668
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106094
1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106120
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614
1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105488
(3S,5S)-1-(2,4-difluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 2409021
1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106140
1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105498
1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105785
5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105633

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105860) is 1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)c2cc(F)ccc2Br)C1.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is ZPSSAOKNFJOZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO4S/c1-8-4-9(13(17)18)7-16(6-8)21(19,20)12-5-10(15)2-3-11(12)14/h2-3,5,8-9H,4,6-7H2,1H3,(H,17,18).
What are the key properties of 1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 380.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).