5-(3H-benzimidazol-5-ylmethylsulfamoyl)-2-fluorobenzoic acid

C15H12FN3O4S — CID 121022094

IUPAC5-(3H-benzimidazol-5-ylmethylsulfamoyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2ccc3nc[nH]c3c2)ccc1F
InChIInChI=1S/C15H12FN3O4S/c16-12-3-2-10(6-11(12)15(20)21)24(22,23)19-7-9-1-4-13-14(5-9)18-8-17-13/h1-6,8,19H,7H2,(H,17,18)(H,20,21)
InChIKeyHCKAXWKPOYPPTC-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.88
Rot. Bonds5

About 5-(3H-benzimidazol-5-ylmethylsulfamoyl)-2-fluorobenzoic acid

5-(3H-benzimidazol-5-ylmethylsulfamoyl)-2-fluorobenzoic acid (PubChem CID 121022094) has the molecular formula C15H12FN3O4S and a molecular weight of 349.34 g/mol. Its IUPAC name is 5-(3H-benzimidazol-5-ylmethylsulfamoyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(3H-benzimidazol-5-ylmethylsulfamoyl)-2-fluorobenzoic acid
PubChem CID121022094
Molecular FormulaC15H12FN3O4S
Molecular Weight349.34 g/mol
Exact Mass349.05
IUPAC Name5-(3H-benzimidazol-5-ylmethylsulfamoyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2ccc3nc[nH]c3c2)ccc1F
InChIInChI=1S/C15H12FN3O4S/c16-12-3-2-10(6-11(12)15(20)21)24(22,23)19-7-9-1-4-13-14(5-9)18-8-17-13/h1-6,8,19H,7H2,(H,17,18)(H,20,21)
InChIKeyHCKAXWKPOYPPTC-UHFFFAOYSA-N
XLogP1.88
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3H-benzimidazol-5-ylmethylsulfamoyl)-2-fluorobenzoic acid?
The IUPAC name of 5-(3H-benzimidazol-5-ylmethylsulfamoyl)-2-fluorobenzoic acid (CID 121022094) is 5-(3H-benzimidazol-5-ylmethylsulfamoyl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(3H-benzimidazol-5-ylmethylsulfamoyl)-2-fluorobenzoic acid?
The canonical SMILES for 5-(3H-benzimidazol-5-ylmethylsulfamoyl)-2-fluorobenzoic acid is O=C(O)c1cc(S(=O)(=O)NCc2ccc3nc[nH]c3c2)ccc1F.
What is the InChIKey of 5-(3H-benzimidazol-5-ylmethylsulfamoyl)-2-fluorobenzoic acid?
The InChIKey is HCKAXWKPOYPPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4S/c16-12-3-2-10(6-11(12)15(20)21)24(22,23)19-7-9-1-4-13-14(5-9)18-8-17-13/h1-6,8,19H,7H2,(H,17,18)(H,20,21).
What are the key properties of 5-(3H-benzimidazol-5-ylmethylsulfamoyl)-2-fluorobenzoic acid?
5-(3H-benzimidazol-5-ylmethylsulfamoyl)-2-fluorobenzoic acid has a molecular weight of 349.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3H-benzimidazol-5-ylmethylsulfamoyl)-2-fluorobenzoic acid is sourced from PubChem (CID 121022094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).