(E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid

C15H13NO4S — CID 21094111

IUPAC(E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C(=C\c2cccnc2)C(=O)O)cc1
InChIInChI=1S/C15H13NO4S/c1-21(19,20)13-6-4-12(5-7-13)14(15(17)18)9-11-3-2-8-16-10-11/h2-10H,1H3,(H,17,18)/b14-9+
InChIKeyISTUPDMLJXHMRL-NTEUORMPSA-N
MW303.34 g/mol
LogP2.11
Rot. Bonds4

About (E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid

(E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid (PubChem CID 21094111) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is (E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid
PubChem CID21094111
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name(E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C(=C\c2cccnc2)C(=O)O)cc1
InChIInChI=1S/C15H13NO4S/c1-21(19,20)13-6-4-12(5-7-13)14(15(17)18)9-11-3-2-8-16-10-11/h2-10H,1H3,(H,17,18)/b14-9+
InChIKeyISTUPDMLJXHMRL-NTEUORMPSA-N
XLogP2.11
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.11
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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Related Compounds

3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid
CID 129285754
1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 57398851
(E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid
CID 139757336
(Z)-2-(4-methoxy-3-methylphenyl)-3-pyridin-3-ylprop-2-enoic acid
CID 83956228
methyl (E)-2-phenyl-3-pyridin-3-ylprop-2-enoate
CID 5376942
(Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid
CID 21094115
(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 134047995
4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid
CID 67483051
(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-pyridin-3-ylprop-2-enoic acid
CID 88706336
(NZ)-N-[(E)-3-phenyl-4-pyridin-3-ylbut-3-en-2-ylidene]hydroxylamine
CID 101384779
N-[4-[(Z)-3-pyridin-3-ylprop-2-enoyl]phenyl]methanesulfonamide
CID 97464244
(Z)-2-(2,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-enoic acid
CID 83956223

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid?
The IUPAC name of (E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid (CID 21094111) is (E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid.
What is the SMILES notation for (E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid?
The canonical SMILES for (E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid is CS(=O)(=O)c1ccc(/C(=C\c2cccnc2)C(=O)O)cc1.
What is the InChIKey of (E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid?
The InChIKey is ISTUPDMLJXHMRL-NTEUORMPSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-21(19,20)13-6-4-12(5-7-13)14(15(17)18)9-11-3-2-8-16-10-11/h2-10H,1H3,(H,17,18)/b14-9+.
What are the key properties of (E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid?
(E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid has a molecular weight of 303.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid is sourced from PubChem (CID 21094111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).