3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid

C14H19NO5S — CID 106835672

IUPAC3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCC(O)C1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C14H19NO5S/c1-10(16)11-5-7-15(8-6-11)21(19,20)13-4-2-3-12(9-13)14(17)18/h2-4,9-11,16H,5-8H2,1H3,(H,17,18)
InChIKeyPPBBVPNLJKMUBO-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.17
Rot. Bonds4

About 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid

3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 106835672) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID106835672
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCC(O)C1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C14H19NO5S/c1-10(16)11-5-7-15(8-6-11)21(19,20)13-4-2-3-12(9-13)14(17)18/h2-4,9-11,16H,5-8H2,1H3,(H,17,18)
InChIKeyPPBBVPNLJKMUBO-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 ≤ 500313.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
1-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one
CID 115965497
1-[1-[3-(1-aminoethyl)phenyl]sulfonylpiperidin-4-yl]ethanol
CID 106836366
3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
CID 61216502
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 6487028
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834597
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 115965126
1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834649
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid (CID 106835672) is 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid is CC(O)C1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is PPBBVPNLJKMUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10(16)11-5-7-15(8-6-11)21(19,20)13-4-2-3-12(9-13)14(17)18/h2-4,9-11,16H,5-8H2,1H3,(H,17,18).
What are the key properties of 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid?
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 313.38 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 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 106835672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).