1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid

C12H13F2NO4S — CID 43235907

IUPAC1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO4S/c13-9-5-4-8(7-10(9)14)20(18,19)15-6-2-1-3-11(15)12(16)17/h4-5,7,11H,1-3,6H2,(H,16,17)
InChIKeyYYHGHQYXIHEBOT-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.59
Rot. Bonds3

About 1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid

1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 43235907) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
PubChem CID43235907
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO4S/c13-9-5-4-8(7-10(9)14)20(18,19)15-6-2-1-3-11(15)12(16)17/h4-5,7,11H,1-3,6H2,(H,16,17)
InChIKeyYYHGHQYXIHEBOT-UHFFFAOYSA-N
XLogP1.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)sulfonyl-2-methylpiperidine
CID 3701058
(2R)-1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 79034860
1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 60971816
1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid
CID 64559200
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 66263682
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
CID 45475737
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068626
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 647028
(2R,4R)-1-(3,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000902
(2R)-1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069689

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid (CID 43235907) is 1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid is O=C(O)C1CCCCN1S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is YYHGHQYXIHEBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c13-9-5-4-8(7-10(9)14)20(18,19)15-6-2-1-3-11(15)12(16)17/h4-5,7,11H,1-3,6H2,(H,16,17).
What are the key properties of 1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid?
1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 43235907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).