3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid

C14H17NO5S — CID 76907058

IUPAC3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(S(=O)(=O)N2CCC(O)CC2)c1
InChIInChI=1S/C14H17NO5S/c16-12-6-8-15(9-7-12)21(19,20)13-3-1-2-11(10-13)4-5-14(17)18/h1-5,10,12,16H,6-9H2,(H,17,18)
InChIKeyGTHXLCIEJAGVGE-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.93
Rot. Bonds4

About 3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid

3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid (PubChem CID 76907058) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid
PubChem CID76907058
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(S(=O)(=O)N2CCC(O)CC2)c1
InChIInChI=1S/C14H17NO5S/c16-12-6-8-15(9-7-12)21(19,20)13-3-1-2-11(10-13)4-5-14(17)18/h1-5,10,12,16H,6-9H2,(H,17,18)
InChIKeyGTHXLCIEJAGVGE-UHFFFAOYSA-N
XLogP0.93
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 106673603
3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid
CID 76907292
3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 76907317
(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
CID 67010298
3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
CID 91178970
(E)-3-[3-[(4-hydroxypiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115340576
3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid
CID 76981309
3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
CID 91169398
(E)-3-[3-(cyclobutylsulfamoyl)phenyl]prop-2-enoic acid
CID 55066889
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 77199749

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid (CID 76907058) is 3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(S(=O)(=O)N2CCC(O)CC2)c1.
What is the InChIKey of 3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The InChIKey is GTHXLCIEJAGVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-12-6-8-15(9-7-12)21(19,20)13-3-1-2-11(10-13)4-5-14(17)18/h1-5,10,12,16H,6-9H2,(H,17,18).
What are the key properties of 3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid has a molecular weight of 311.36 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76907058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).