2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid

C12H13F2NO5S — CID 43503059

IUPAC2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)N2CCCC(O)C2)c1F
InChIInChI=1S/C12H13F2NO5S/c13-8-3-4-9(11(14)10(8)12(17)18)21(19,20)15-5-1-2-7(16)6-15/h3-4,7,16H,1-2,5-6H2,(H,17,18)
InChIKeyCEGLCNMRCXYCNK-UHFFFAOYSA-N
MW321.30 g/mol
LogP0.81
Rot. Bonds3

About 2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid

2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 43503059) has the molecular formula C12H13F2NO5S and a molecular weight of 321.30 g/mol. Its IUPAC name is 2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
PubChem CID43503059
Molecular FormulaC12H13F2NO5S
Molecular Weight321.30 g/mol
Exact Mass321.05
IUPAC Name2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)N2CCCC(O)C2)c1F
InChIInChI=1S/C12H13F2NO5S/c13-8-3-4-9(11(14)10(8)12(17)18)21(19,20)15-5-1-2-7(16)6-15/h3-4,7,16H,1-2,5-6H2,(H,17,18)
InChIKeyCEGLCNMRCXYCNK-UHFFFAOYSA-N
XLogP0.81
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215129
2,6-difluoro-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215059
2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61227010
(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-ol
CID 79031400
3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 105112071
2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215276
3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 81470671
3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 63743648
(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 135100519
1-(2-amino-5-chlorophenyl)sulfonylpiperidin-3-ol
CID 55021128
1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperidin-3-ol
CID 43502996
N-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-amine
CID 62534665

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid (CID 43503059) is 2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid is O=C(O)c1c(F)ccc(S(=O)(=O)N2CCCC(O)C2)c1F.
What is the InChIKey of 2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is CEGLCNMRCXYCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO5S/c13-8-3-4-9(11(14)10(8)12(17)18)21(19,20)15-5-1-2-7(16)6-15/h3-4,7,16H,1-2,5-6H2,(H,17,18).
What are the key properties of 2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid?
2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 321.30 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 43503059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).