3-fluoro-2-(1H-imidazol-5-ylsulfonylamino)-6-methylbenzoic acid

C11H10FN3O4S — CID 167768639

IUPAC3-fluoro-2-(1H-imidazol-5-ylsulfonylamino)-6-methylbenzoic acid
SMILESCc1ccc(F)c(NS(=O)(=O)c2cnc[nH]2)c1C(=O)O
InChIInChI=1S/C11H10FN3O4S/c1-6-2-3-7(12)10(9(6)11(16)17)15-20(18,19)8-4-13-5-14-8/h2-5,15H,1H3,(H,13,14)(H,16,17)
InChIKeyRHHDIMJVNFPOJC-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.36
Rot. Bonds4

About 3-fluoro-2-(1H-imidazol-5-ylsulfonylamino)-6-methylbenzoic acid

3-fluoro-2-(1H-imidazol-5-ylsulfonylamino)-6-methylbenzoic acid (PubChem CID 167768639) has the molecular formula C11H10FN3O4S and a molecular weight of 299.28 g/mol. Its IUPAC name is 3-fluoro-2-(1H-imidazol-5-ylsulfonylamino)-6-methylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(1H-imidazol-5-ylsulfonylamino)-6-methylbenzoic acid
PubChem CID167768639
Molecular FormulaC11H10FN3O4S
Molecular Weight299.28 g/mol
Exact Mass299.04
IUPAC Name3-fluoro-2-(1H-imidazol-5-ylsulfonylamino)-6-methylbenzoic acid
SMILESCc1ccc(F)c(NS(=O)(=O)c2cnc[nH]2)c1C(=O)O
InChIInChI=1S/C11H10FN3O4S/c1-6-2-3-7(12)10(9(6)11(16)17)15-20(18,19)8-4-13-5-14-8/h2-5,15H,1H3,(H,13,14)(H,16,17)
InChIKeyRHHDIMJVNFPOJC-UHFFFAOYSA-N
XLogP1.36
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(1H-imidazol-5-ylsulfonylamino)-6-methylbenzoic acid?
The IUPAC name of 3-fluoro-2-(1H-imidazol-5-ylsulfonylamino)-6-methylbenzoic acid (CID 167768639) is 3-fluoro-2-(1H-imidazol-5-ylsulfonylamino)-6-methylbenzoic acid.
What is the SMILES notation for 3-fluoro-2-(1H-imidazol-5-ylsulfonylamino)-6-methylbenzoic acid?
The canonical SMILES for 3-fluoro-2-(1H-imidazol-5-ylsulfonylamino)-6-methylbenzoic acid is Cc1ccc(F)c(NS(=O)(=O)c2cnc[nH]2)c1C(=O)O.
What is the InChIKey of 3-fluoro-2-(1H-imidazol-5-ylsulfonylamino)-6-methylbenzoic acid?
The InChIKey is RHHDIMJVNFPOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O4S/c1-6-2-3-7(12)10(9(6)11(16)17)15-20(18,19)8-4-13-5-14-8/h2-5,15H,1H3,(H,13,14)(H,16,17).
What are the key properties of 3-fluoro-2-(1H-imidazol-5-ylsulfonylamino)-6-methylbenzoic acid?
3-fluoro-2-(1H-imidazol-5-ylsulfonylamino)-6-methylbenzoic acid has a molecular weight of 299.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(1H-imidazol-5-ylsulfonylamino)-6-methylbenzoic acid is sourced from PubChem (CID 167768639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).