3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid

C12H12FN3O4S — CID 51099437

IUPAC3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid
SMILESCc1nc(S(=O)(=O)Nc2cc(C(=O)O)ccc2F)cn1C
InChIInChI=1S/C12H12FN3O4S/c1-7-14-11(6-16(7)2)21(19,20)15-10-5-8(12(17)18)3-4-9(10)13/h3-6,15H,1-2H3,(H,17,18)
InChIKeyZAPQJWQWESOOBA-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.37
Rot. Bonds4

About 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid

3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid (PubChem CID 51099437) has the molecular formula C12H12FN3O4S and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid
PubChem CID51099437
Molecular FormulaC12H12FN3O4S
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Name3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid
SMILESCc1nc(S(=O)(=O)Nc2cc(C(=O)O)ccc2F)cn1C
InChIInChI=1S/C12H12FN3O4S/c1-7-14-11(6-16(7)2)21(19,20)15-10-5-8(12(17)18)3-4-9(10)13/h3-6,15H,1-2H3,(H,17,18)
InChIKeyZAPQJWQWESOOBA-UHFFFAOYSA-N
XLogP1.37
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-[(1-methylpyrazol-4-yl)sulfonylamino]benzoic acid
CID 47257775
N-(4-chloro-2-methylphenyl)-1,2-dimethylimidazole-4-sulfonamide
CID 53008171
4-fluoro-3-(methanesulfonamido)benzoic acid
CID 47002814
4-fluoro-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 63000199
N-(2-chloro-4-hydroxyphenyl)-1,2-dimethylimidazole-4-sulfonamide
CID 64788920
3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid
CID 103099646
2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid
CID 55030383
1,2-dimethyl-N-[4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide
CID 47092092
S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11559682
1,2-dimethyl-N-(4-methylphenyl)imidazole-4-sulfonamide
CID 53008183
N-(5-bromo-2-methoxyphenyl)-1,2-dimethylimidazole-4-sulfonamide
CID 62061591
6-[(3-fluoro-2-methylphenyl)sulfamoyl]pyridine-3-carboxylic acid
CID 63873772

Frequently Asked Questions

What is the IUPAC name of 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid (CID 51099437) is 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid is Cc1nc(S(=O)(=O)Nc2cc(C(=O)O)ccc2F)cn1C.
What is the InChIKey of 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid?
The InChIKey is ZAPQJWQWESOOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4S/c1-7-14-11(6-16(7)2)21(19,20)15-10-5-8(12(17)18)3-4-9(10)13/h3-6,15H,1-2H3,(H,17,18).
What are the key properties of 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid?
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid has a molecular weight of 313.31 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 51099437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).