3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid

C20H15FN2O5S — CID 1110927

IUPAC3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(F)c3)c2)c1
InChIInChI=1S/C20H15FN2O5S/c21-15-6-3-8-17(12-15)23-29(27,28)18-9-2-4-13(11-18)19(24)22-16-7-1-5-14(10-16)20(25)26/h1-12,23H,(H,22,24)(H,25,26)
InChIKeyKTGGLLIBJAEZJG-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.58
Rot. Bonds6

About 3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid

3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid (PubChem CID 1110927) has the molecular formula C20H15FN2O5S and a molecular weight of 414.41 g/mol. Its IUPAC name is 3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid
PubChem CID1110927
Molecular FormulaC20H15FN2O5S
Molecular Weight414.41 g/mol
Exact Mass414.07
IUPAC Name3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(F)c3)c2)c1
InChIInChI=1S/C20H15FN2O5S/c21-15-6-3-8-17(12-15)23-29(27,28)18-9-2-4-13(11-18)19(24)22-16-7-1-5-14(10-16)20(25)26/h1-12,23H,(H,22,24)(H,25,26)
InChIKeyKTGGLLIBJAEZJG-UHFFFAOYSA-N
XLogP3.58
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid (CID 1110927) is 3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(F)c3)c2)c1.
What is the InChIKey of 3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The InChIKey is KTGGLLIBJAEZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O5S/c21-15-6-3-8-17(12-15)23-29(27,28)18-9-2-4-13(11-18)19(24)22-16-7-1-5-14(10-16)20(25)26/h1-12,23H,(H,22,24)(H,25,26).
What are the key properties of 3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid?
3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid has a molecular weight of 414.41 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1110927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).