2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid

C14H19NO5S — CID 106835669

IUPAC2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCC(O)C1CCN(S(=O)(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C14H19NO5S/c1-10(16)11-6-8-15(9-7-11)21(19,20)13-5-3-2-4-12(13)14(17)18/h2-5,10-11,16H,6-9H2,1H3,(H,17,18)
InChIKeyAEOWUSWQNZFFNQ-UHFFFAOYSA-N
MW313.37 g/mol
LogP1.17
Rot. Bonds4

About 2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid

2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 106835669) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID106835669
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCC(O)C1CCN(S(=O)(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C14H19NO5S/c1-10(16)11-6-8-15(9-7-11)21(19,20)13-5-3-2-4-12(13)14(17)18/h2-5,10-11,16H,6-9H2,1H3,(H,17,18)
InChIKeyAEOWUSWQNZFFNQ-UHFFFAOYSA-N
XLogP1.17
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
2-[4-[cyclopropyl(propan-2-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid
CID 119182942
2-(azetidin-1-ylsulfonyl)benzoic acid
CID 43440231
2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62941328
1-[1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 112627615
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835672
1-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834631
1-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835153
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
CID 106835967
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834565
2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid
CID 119185566
1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 122068242

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid (CID 106835669) is 2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid is CC(O)C1CCN(S(=O)(=O)c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is AEOWUSWQNZFFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10(16)11-6-8-15(9-7-11)21(19,20)13-5-3-2-4-12(13)14(17)18/h2-5,10-11,16H,6-9H2,1H3,(H,17,18).
What are the key properties of 2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid?
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 313.37 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 106835669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).