(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-N-[2-(4-pyridinyl)ethyl]benzenesulfonamide
CID 688003
4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 809740
4-Methoxy-3-methyl-N-(3-pyridinylmethyl)benzenesulfonamide
CID 741472
4-Methoxy-3-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
CID 1093420
2,5-dimethoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 794488
2-ethoxy-5-methyl-N-pyridin-3-ylbenzenesulfonamide
CID 934901
8-(4-Methoxy-benzenesulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10456329
8-[(4-Methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride
CID 45262134
4-Methoxy-3-(pyridin-3-ylsulfamoyl)-benzoic acid methyl ester
CID 56684281
US10370333, Example I-2
CID 89775325
5-isopropyl-2-methoxy-N-(2-pyridinylmethyl)benzenesulfonamide
CID 850040
Ethyl (4-{[(4-pyridinylmethyl)amino]sulfonyl}phenoxy)acetate
CID 1082996

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).