ISDA: 21CV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E1X

IUPAC Name: Sulfamethoxypyridazine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1cccnn1)c1ccccc1

InChI: InChI=1S/C10H9N3O2S/c14-16(15,9-5-2-1-3-6-9)13-10-7-4-8-11-12-10/h1-8H,(H,12,13)

InChI Key: FQEBAJBGKKUVDW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H12 N4 O3 S

Molecular weight: 280.303

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-azanyl-~{N}-(6-methoxypyridazin-3-yl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)
InChIKey	InChI	1.06	VLYWMPOKSSWJAL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(N[S](=O)(=O)c2ccc(N)cc2)nn1
SMILES	CACTVS	3.385	COc1ccc(N[S](=O)(=O)c2ccc(N)cc2)nn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(nn1)NS(=O)(=O)c2ccc(cc2)N
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(nn1)NS(=O)(=O)c2ccc(cc2)N

Chemical Database Mapping