3-amino-5-bromo-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide

C11H11BrN4O3S — CID 114380367

IUPAC3-amino-5-bromo-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)Nc1ccc(=O)[nH]n1
InChIInChI=1S/C11H11BrN4O3S/c1-6-8(13)4-7(12)5-9(6)20(18,19)16-10-2-3-11(17)15-14-10/h2-5H,13H2,1H3,(H,14,16)(H,15,17)
InChIKeyXWGIJZXEDWCCON-UHFFFAOYSA-N
MW359.21 g/mol
LogP1.22
Rot. Bonds3

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

3-amino-5-bromo-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide (PubChem CID 114380367) has the molecular formula C11H11BrN4O3S and a molecular weight of 359.21 g/mol. Its IUPAC name is 3-amino-5-bromo-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
PubChem CID114380367
Molecular FormulaC11H11BrN4O3S
Molecular Weight359.21 g/mol
Exact Mass357.97
IUPAC Name3-amino-5-bromo-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)Nc1ccc(=O)[nH]n1
InChIInChI=1S/C11H11BrN4O3S/c1-6-8(13)4-7(12)5-9(6)20(18,19)16-10-2-3-11(17)15-14-10/h2-5H,13H2,1H3,(H,14,16)(H,15,17)
InChIKeyXWGIJZXEDWCCON-UHFFFAOYSA-N
XLogP1.22
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 51.22
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-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 106505457
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
5-bromo-2-(ethylamino)-N-(6-oxo-1H-pyridazin-3-yl)pyridine-3-sulfonamide
CID 116787848
3-amino-5-bromo-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 114378523
3-amino-N-(5-bromo-2-pyridinyl)-2,5-dimethylbenzenesulfonamide
CID 79889062
5-amino-2,3-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 116786255
3-amino-5-bromo-N-(2,6-dimethylphenyl)-2-methylbenzenesulfonamide
CID 114378635
2-bromo-5-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 106081796
4-amino-2-fluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 116786251
3-amino-5-bromo-N-(3,4-dichlorophenyl)-2-methylbenzenesulfonamide
CID 114378718
2-bromo-5-(ethylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)furan-3-sulfonamide
CID 106081790

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide (CID 114380367) is 3-amino-5-bromo-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide is Cc1c(N)cc(Br)cc1S(=O)(=O)Nc1ccc(=O)[nH]n1.
What is the InChIKey of 3-amino-5-bromo-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The InChIKey is XWGIJZXEDWCCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O3S/c1-6-8(13)4-7(12)5-9(6)20(18,19)16-10-2-3-11(17)15-14-10/h2-5H,13H2,1H3,(H,14,16)(H,15,17).
What are the key properties of 3-amino-5-bromo-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
3-amino-5-bromo-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide has a molecular weight of 359.21 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 114380367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).