3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid

C14H17NO4S — CID 66872926

IUPAC3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C14H17NO4S/c16-14(17)8-7-12-5-4-6-13(11-12)20(18,19)15-9-2-1-3-10-15/h4-8,11H,1-3,9-10H2,(H,16,17)
InChIKeyQUZUJBPYAYOMOO-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.96
Rot. Bonds4

About 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid

3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid (PubChem CID 66872926) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid
PubChem CID66872926
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C14H17NO4S/c16-14(17)8-7-12-5-4-6-13(11-12)20(18,19)15-9-2-1-3-10-15/h4-8,11H,1-3,9-10H2,(H,16,17)
InChIKeyQUZUJBPYAYOMOO-UHFFFAOYSA-N
XLogP1.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid (CID 66872926) is 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid is O=C(O)C=Cc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is QUZUJBPYAYOMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-14(17)8-7-12-5-4-6-13(11-12)20(18,19)15-9-2-1-3-10-15/h4-8,11H,1-3,9-10H2,(H,16,17).
What are the key properties of 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid?
3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 66872926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).