1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid

C13H15BrFNO4S — CID 114422145

IUPAC1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(Br)cc2F)C(C(=O)O)C1
InChIInChI=1S/C13H15BrFNO4S/c1-8-4-5-16(11(6-8)13(17)18)21(19,20)12-3-2-9(14)7-10(12)15/h2-3,7-8,11H,4-6H2,1H3,(H,17,18)
InChIKeyAPNPPBUUUVSJOF-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.46
Rot. Bonds3

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

1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid (PubChem CID 114422145) has the molecular formula C13H15BrFNO4S and a molecular weight of 380.24 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
PubChem CID114422145
Molecular FormulaC13H15BrFNO4S
Molecular Weight380.24 g/mol
Exact Mass378.99
IUPAC Name1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(Br)cc2F)C(C(=O)O)C1
InChIInChI=1S/C13H15BrFNO4S/c1-8-4-5-16(11(6-8)13(17)18)21(19,20)12-3-2-9(14)7-10(12)15/h2-3,7-8,11H,4-6H2,1H3,(H,17,18)
InChIKeyAPNPPBUUUVSJOF-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid
CID 116527916
1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 106605662
1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422133
1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422134
1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742376
1-(4-methoxyphenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422053
1-(2,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43089772
(2R)-1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 79034860
1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43084223
1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid
CID 64559200
(2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999468
1-(4-bromo-2-fluorophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 116528534

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid (CID 114422145) is 1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid is CC1CCN(S(=O)(=O)c2ccc(Br)cc2F)C(C(=O)O)C1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
The InChIKey is APNPPBUUUVSJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO4S/c1-8-4-5-16(11(6-8)13(17)18)21(19,20)12-3-2-9(14)7-10(12)15/h2-3,7-8,11H,4-6H2,1H3,(H,17,18).
What are the key properties of 1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid has a molecular weight of 380.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114422145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).