ISDA: 23FY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E1F

IUPAC Name: Sulfamethazine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1ncccn1)c1ccccc1

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

InChI Key: HLBLNLYCFFWMFF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H14 N4 O2 S

Molecular weight: 278.330

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 19

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
InChIKey	InChI	1.06	ASWVTGNCAZCNNR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)nc(N[S](=O)(=O)c2ccc(N)cc2)n1
SMILES	CACTVS	3.385	Cc1cc(C)nc(N[S](=O)(=O)c2ccc(N)cc2)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)NS(=O)(=O)c2ccc(cc2)N)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)NS(=O)(=O)c2ccc(cc2)N)C

Chemical Database Mapping