4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid

C12H13N3O4S — CID 104698284

IUPAC4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C12H13N3O4S/c1-14-7-11(13-8-14)20(18,19)15(2)10-5-3-9(4-6-10)12(16)17/h3-8H,1-2H3,(H,16,17)
InChIKeyAEKBRLNBRBHVQV-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.94
Rot. Bonds4

About 4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid

4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid (PubChem CID 104698284) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
PubChem CID104698284
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C12H13N3O4S/c1-14-7-11(13-8-14)20(18,19)15(2)10-5-3-9(4-6-10)12(16)17/h3-8H,1-2H3,(H,16,17)
InChIKeyAEKBRLNBRBHVQV-UHFFFAOYSA-N
XLogP0.94
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid (CID 104698284) is 4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid is CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of 4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid?
The InChIKey is AEKBRLNBRBHVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-14-7-11(13-8-14)20(18,19)15(2)10-5-3-9(4-6-10)12(16)17/h3-8H,1-2H3,(H,16,17).
What are the key properties of 4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid?
4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid has a molecular weight of 295.32 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 104698284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).