3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid

C20H14N2O4S — CID 56662701

IUPAC3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1
InChIInChI=1S/C20H14N2O4S/c23-20(24)17-5-3-4-16(14-17)8-7-15-9-11-18(12-10-15)27(25,26)22-19-6-1-2-13-21-19/h1-6,9-14H,(H,21,22)(H,23,24)
InChIKeyFKSJWWYXAUHHOQ-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.98
Rot. Bonds4

About 3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid

3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid (PubChem CID 56662701) has the molecular formula C20H14N2O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid
PubChem CID56662701
Molecular FormulaC20H14N2O4S
Molecular Weight378.41 g/mol
Exact Mass378.07
IUPAC Name3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1
InChIInChI=1S/C20H14N2O4S/c23-20(24)17-5-3-4-16(14-17)8-7-15-9-11-18(12-10-15)27(25,26)22-19-6-1-2-13-21-19/h1-6,9-14H,(H,21,22)(H,23,24)
InChIKeyFKSJWWYXAUHHOQ-UHFFFAOYSA-N
XLogP2.98
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(pyridin-2-ylsulfamoyl)phenyl]sulfamoyl]benzoic acid
CID 4918646
3-(benzenesulfonamido)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 92677705
3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 25358850
2-[4-(pyridin-2-ylsulfamoyl)phenoxy]acetic acid
CID 43132249
3-[(5-cyano-2-pyridinyl)sulfamoyl]benzoic acid
CID 62353939
(E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 5344094
6-(pyridin-2-ylsulfamoyl)pyridine-3-carboxylic acid
CID 63872213
4-amino-N-pyridin-2-ylbenzenesulfonamide;hydrochloride
CID 68756822
3,4-dimethyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 1078179
5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid
CID 170455182
N-methyl-3-[[3-(pyridin-2-ylsulfamoyl)benzoyl]amino]benzamide
CID 142738684
4-amino-N-pyridin-2-ylbenzenesulfonamide;molecular nitrogen
CID 174728998

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid?
The IUPAC name of 3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid (CID 56662701) is 3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid?
The canonical SMILES for 3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid is O=C(O)c1cccc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1.
What is the InChIKey of 3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid?
The InChIKey is FKSJWWYXAUHHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S/c23-20(24)17-5-3-4-16(14-17)8-7-15-9-11-18(12-10-15)27(25,26)22-19-6-1-2-13-21-19/h1-6,9-14H,(H,21,22)(H,23,24).
What are the key properties of 3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid?
3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid has a molecular weight of 378.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 56662701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).