3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide

C13H16N4O3S — CID 106505457

IUPAC3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)Nc2ccc(=O)[nH]n2)c1C
InChIInChI=1S/C13H16N4O3S/c1-7-6-10(14)9(3)13(8(7)2)21(19,20)17-11-4-5-12(18)16-15-11/h4-6H,14H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyNGWISNCKPGYAFH-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.08
Rot. Bonds3

About 3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide

3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide (PubChem CID 106505457) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
PubChem CID106505457
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)Nc2ccc(=O)[nH]n2)c1C
InChIInChI=1S/C13H16N4O3S/c1-7-6-10(14)9(3)13(8(7)2)21(19,20)17-11-4-5-12(18)16-15-11/h4-6H,14H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyNGWISNCKPGYAFH-UHFFFAOYSA-N
XLogP1.08
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 114380367
5-(aminomethyl)-2,3-dimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 106081824
4-amino-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 116786258
3-amino-2,5,6-trimethyl-N-pyrazin-2-ylbenzenesulfonamide
CID 106503931
3-amino-2,5,6-trimethyl-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 106504809
2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide
CID 106920403
5-methyl-3-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)-1H-pyrazole-4-sulfonamide
CID 106081725
5-amino-2,3-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 116786255
4-methyl-3-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 102749443
4-amino-2-fluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 116786251
3-amino-N-(2-iodophenyl)-2,5,6-trimethylbenzenesulfonamide
CID 106503720
3-amino-2,6-dimethyl-N-(5-propyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 104616869

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide (CID 106505457) is 3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide is Cc1cc(N)c(C)c(S(=O)(=O)Nc2ccc(=O)[nH]n2)c1C.
What is the InChIKey of 3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The InChIKey is NGWISNCKPGYAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-7-6-10(14)9(3)13(8(7)2)21(19,20)17-11-4-5-12(18)16-15-11/h4-6H,14H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of 3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide has a molecular weight of 308.36 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 106505457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).