2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-fluorobenzoic acid

C12H12FN3O4S — CID 51099434

IUPAC2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-fluorobenzoic acid
SMILESCc1nc(S(=O)(=O)Nc2ccc(F)cc2C(=O)O)cn1C
InChIInChI=1S/C12H12FN3O4S/c1-7-14-11(6-16(7)2)21(19,20)15-10-4-3-8(13)5-9(10)12(17)18/h3-6,15H,1-2H3,(H,17,18)
InChIKeyAAURVEZGXSCPJJ-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.37
Rot. Bonds4

About 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-fluorobenzoic acid

2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-fluorobenzoic acid (PubChem CID 51099434) has the molecular formula C12H12FN3O4S and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-fluorobenzoic acid
PubChem CID51099434
Molecular FormulaC12H12FN3O4S
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Name2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-fluorobenzoic acid
SMILESCc1nc(S(=O)(=O)Nc2ccc(F)cc2C(=O)O)cn1C
InChIInChI=1S/C12H12FN3O4S/c1-7-14-11(6-16(7)2)21(19,20)15-10-4-3-8(13)5-9(10)12(17)18/h3-6,15H,1-2H3,(H,17,18)
InChIKeyAAURVEZGXSCPJJ-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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Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-fluorobenzoic acid?
The IUPAC name of 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-fluorobenzoic acid (CID 51099434) is 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-fluorobenzoic acid is Cc1nc(S(=O)(=O)Nc2ccc(F)cc2C(=O)O)cn1C.
What is the InChIKey of 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-fluorobenzoic acid?
The InChIKey is AAURVEZGXSCPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4S/c1-7-14-11(6-16(7)2)21(19,20)15-10-4-3-8(13)5-9(10)12(17)18/h3-6,15H,1-2H3,(H,17,18).
What are the key properties of 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-fluorobenzoic acid?
2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-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 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-fluorobenzoic acid is sourced from PubChem (CID 51099434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).