(E)-3-[4-methoxy-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid

C16H16N2O5S — CID 711415

IUPAC(E)-3-[4-methoxy-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1cccnc1
InChIInChI=1S/C16H16N2O5S/c1-23-14-6-4-12(5-7-16(19)20)9-15(14)24(21,22)18-11-13-3-2-8-17-10-13/h2-10,18H,11H2,1H3,(H,19,20)/b7-5+
InChIKeyNWYDMOZVLPTBJI-FNORWQNLSA-N
MW348.38 g/mol
LogP1.67
Rot. Bonds7

About (E)-3-[4-methoxy-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[4-methoxy-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 711415) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID711415
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name(E)-3-[4-methoxy-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1cccnc1
InChIInChI=1S/C16H16N2O5S/c1-23-14-6-4-12(5-7-16(19)20)9-15(14)24(21,22)18-11-13-3-2-8-17-10-13/h2-10,18H,11H2,1H3,(H,19,20)/b7-5+
InChIKeyNWYDMOZVLPTBJI-FNORWQNLSA-N
XLogP1.67
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methoxy-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid (CID 711415) is (E)-3-[4-methoxy-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methoxy-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methoxy-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1cccnc1.
What is the InChIKey of (E)-3-[4-methoxy-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is NWYDMOZVLPTBJI-FNORWQNLSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-23-14-6-4-12(5-7-16(19)20)9-15(14)24(21,22)18-11-13-3-2-8-17-10-13/h2-10,18H,11H2,1H3,(H,19,20)/b7-5+.
What are the key properties of (E)-3-[4-methoxy-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[4-methoxy-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 348.38 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 711415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).