ISDA: 21CF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E1Y

IUPAC Name: Sulfadimethoxine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1ccncn1)c1ccccc1

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

InChI Key: KPWVGGNPTKQPST-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H14 N4 O4 S

Molecular weight: 310.329

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-azanyl-~{N}-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
InChIKey	InChI	1.06	ZZORFUFYDOWNEF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(N[S](=O)(=O)c2ccc(N)cc2)nc(OC)n1
SMILES	CACTVS	3.385	COc1cc(N[S](=O)(=O)c2ccc(N)cc2)nc(OC)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc(nc(n1)OC)NS(=O)(=O)c2ccc(cc2)N
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(nc(n1)OC)NS(=O)(=O)c2ccc(cc2)N

Chemical Database Mapping