3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid

C15H16N2O5S — CID 56870747

IUPAC3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid
SMILESCOCCNS(=O)(=O)c1cc(C(=O)O)cc(-c2ccncc2)c1
InChIInChI=1S/C15H16N2O5S/c1-22-7-6-17-23(20,21)14-9-12(8-13(10-14)15(18)19)11-2-4-16-5-3-11/h2-5,8-10,17H,6-7H2,1H3,(H,18,19)
InChIKeyQKPKOZLXRIUSHP-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.37
Rot. Bonds7

About 3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid

3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid (PubChem CID 56870747) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid.

Molecular Properties

Compound Name3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid
PubChem CID56870747
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid
SMILESCOCCNS(=O)(=O)c1cc(C(=O)O)cc(-c2ccncc2)c1
InChIInChI=1S/C15H16N2O5S/c1-22-7-6-17-23(20,21)14-9-12(8-13(10-14)15(18)19)11-2-4-16-5-3-11/h2-5,8-10,17H,6-7H2,1H3,(H,18,19)
InChIKeyQKPKOZLXRIUSHP-UHFFFAOYSA-N
XLogP1.37
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid?
The IUPAC name of 3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid (CID 56870747) is 3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid.
What is the SMILES notation for 3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid?
The canonical SMILES for 3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid is COCCNS(=O)(=O)c1cc(C(=O)O)cc(-c2ccncc2)c1.
What is the InChIKey of 3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid?
The InChIKey is QKPKOZLXRIUSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-22-7-6-17-23(20,21)14-9-12(8-13(10-14)15(18)19)11-2-4-16-5-3-11/h2-5,8-10,17H,6-7H2,1H3,(H,18,19).
What are the key properties of 3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid?
3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid has a molecular weight of 336.37 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid is sourced from PubChem (CID 56870747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).