3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid

C13H17NO5S — CID 63743648

IUPAC3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)N1CCCC(O)C1
InChIInChI=1S/C13H17NO5S/c1-9-11(13(16)17)5-2-6-12(9)20(18,19)14-7-3-4-10(15)8-14/h2,5-6,10,15H,3-4,7-8H2,1H3,(H,16,17)
InChIKeyNDYFHJVLUKVRPQ-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.84
Rot. Bonds3

About 3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid

3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid (PubChem CID 63743648) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid
PubChem CID63743648
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)N1CCCC(O)C1
InChIInChI=1S/C13H17NO5S/c1-9-11(13(16)17)5-2-6-12(9)20(18,19)14-7-3-4-10(15)8-14/h2,5-6,10,15H,3-4,7-8H2,1H3,(H,16,17)
InChIKeyNDYFHJVLUKVRPQ-UHFFFAOYSA-N
XLogP0.84
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 107225150
2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
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4-(3-hydroxypiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylic acid
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(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-3-ol
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(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101
(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79031477
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid
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(3S)-1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-ol
CID 93084328
2-methyl-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43110377

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid?
The IUPAC name of 3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid (CID 63743648) is 3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid.
What is the SMILES notation for 3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid?
The canonical SMILES for 3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)N1CCCC(O)C1.
What is the InChIKey of 3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid?
The InChIKey is NDYFHJVLUKVRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-11(13(16)17)5-2-6-12(9)20(18,19)14-7-3-4-10(15)8-14/h2,5-6,10,15H,3-4,7-8H2,1H3,(H,16,17).
What are the key properties of 3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid?
3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid is sourced from PubChem (CID 63743648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).