3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid

C13H11FN2O4S — CID 116812710

IUPAC3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)Nc2cccc(F)n2)c1
InChIInChI=1S/C13H11FN2O4S/c14-11-5-2-6-12(15-11)16-21(19,20)8-9-3-1-4-10(7-9)13(17)18/h1-7H,8H2,(H,15,16)(H,17,18)
InChIKeyYNOSAUMVLPOWIB-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.86
Rot. Bonds5

About 3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid

3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid (PubChem CID 116812710) has the molecular formula C13H11FN2O4S and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid
PubChem CID116812710
Molecular FormulaC13H11FN2O4S
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Name3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)Nc2cccc(F)n2)c1
InChIInChI=1S/C13H11FN2O4S/c14-11-5-2-6-12(15-11)16-21(19,20)8-9-3-1-4-10(7-9)13(17)18/h1-7H,8H2,(H,15,16)(H,17,18)
InChIKeyYNOSAUMVLPOWIB-UHFFFAOYSA-N
XLogP1.86
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic 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

3-[(4-fluorophenyl)sulfamoylmethyl]benzoic acid
CID 43362487
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-[(2-methyl-3-pyridinyl)sulfamoylmethyl]benzoic acid
CID 79042788
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
CID 107848248
3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
CID 106390646
3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
CID 61403731
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945
3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid
CID 83165567
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid
CID 107641494
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid?
The IUPAC name of 3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid (CID 116812710) is 3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid?
The canonical SMILES for 3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid is O=C(O)c1cccc(CS(=O)(=O)Nc2cccc(F)n2)c1.
What is the InChIKey of 3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid?
The InChIKey is YNOSAUMVLPOWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S/c14-11-5-2-6-12(15-11)16-21(19,20)8-9-3-1-4-10(7-9)13(17)18/h1-7H,8H2,(H,15,16)(H,17,18).
What are the key properties of 3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid?
3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid has a molecular weight of 310.31 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 116812710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).