(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid

C15H19NO5S — CID 805424

IUPAC(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C15H19NO5S/c1-21-13-7-5-12(6-8-15(17)18)11-14(13)22(19,20)16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3,(H,17,18)/b8-6+
InChIKeyQKFDASACICBUTH-SOFGYWHQSA-N
MW325.39 g/mol
LogP1.97
Rot. Bonds5

About (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid

(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid (PubChem CID 805424) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid
PubChem CID805424
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C15H19NO5S/c1-21-13-7-5-12(6-8-15(17)18)11-14(13)22(19,20)16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3,(H,17,18)/b8-6+
InChIKeyQKFDASACICBUTH-SOFGYWHQSA-N
XLogP1.97
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid (CID 805424) is (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is QKFDASACICBUTH-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-21-13-7-5-12(6-8-15(17)18)11-14(13)22(19,20)16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid?
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 325.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 805424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).