methyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate

C12H12N4O4S — CID 116786194

IUPACmethyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2cccnn2)c(N)c1
InChIInChI=1S/C12H12N4O4S/c1-20-12(17)8-4-5-10(9(13)7-8)21(18,19)16-11-3-2-6-14-15-11/h2-7H,13H2,1H3,(H,15,16)
InChIKeyICCHDFQFBUIWFL-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.65
Rot. Bonds4

About methyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate

methyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate (PubChem CID 116786194) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is methyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate
PubChem CID116786194
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Namemethyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2cccnn2)c(N)c1
InChIInChI=1S/C12H12N4O4S/c1-20-12(17)8-4-5-10(9(13)7-8)21(18,19)16-11-3-2-6-14-15-11/h2-7H,13H2,1H3,(H,15,16)
InChIKeyICCHDFQFBUIWFL-UHFFFAOYSA-N
XLogP0.65
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate
CID 29031266
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
4-amino-N-pyridazin-3-ylnaphthalene-1-sulfonamide
CID 116787332
3-amino-5-chloro-2-methyl-N-pyridazin-3-ylbenzenesulfonamide
CID 114380364
2,4-dimethyl-5-(pyridazin-3-ylsulfamoyl)benzoic acid
CID 116786417
4-acetyl-N-pyridazin-3-ylbenzenesulfonamide
CID 116787283
methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate
CID 61111198
3-amino-4-(pyrimidin-2-ylsulfamoyl)benzamide
CID 81471489
2-methoxy-5-methyl-N-pyridazin-3-ylbenzenesulfonamide
CID 123681136
methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
CID 93081321
3-amino-4-(pyrazin-2-ylsulfamoyl)benzamide
CID 81470896
5-amino-3-fluoro-2-methyl-N-pyridazin-3-ylbenzenesulfonamide
CID 116786202

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate?
The IUPAC name of methyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate (CID 116786194) is methyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)Nc2cccnn2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate?
The InChIKey is ICCHDFQFBUIWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-20-12(17)8-4-5-10(9(13)7-8)21(18,19)16-11-3-2-6-14-15-11/h2-7H,13H2,1H3,(H,15,16).
What are the key properties of methyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate?
methyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate has a molecular weight of 308.32 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate is sourced from PubChem (CID 116786194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).