ISDA: 11TK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DAN

IUPAC Name: 2,3-dichloro-N-(3-methoxypyrazin-2-yl)benzene-1-sulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1cnccn1)c1ccccc1

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

InChI Key: KAPFAVLCJMCLFV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H9 Cl2 N3 O3 S

Molecular weight: 334.178

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2,3-dichloro-N-(3-methoxypyrazin-2-yl)benzene-1-sulfonamide
OpenEye OEToolkits	3.1.0.0	2,3-bis(chloranyl)-~{N}-(3-methoxypyrazin-2-yl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1nccnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChI	InChI	1.06	InChI=1S/C11H9Cl2N3O3S/c1-19-11-10(14-5-6-15-11)16-20(17,18)8-4-2-3-7(12)9(8)13/h2-6H,1H3,(H,14,16)
InChIKey	InChI	1.06	FLSMVCMSUNISFK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1nccnc1N[S](=O)(=O)c2cccc(Cl)c2Cl
SMILES	CACTVS	3.385	COc1nccnc1N[S](=O)(=O)c2cccc(Cl)c2Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1c(nccn1)NS(=O)(=O)c2cccc(c2Cl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	COc1c(nccn1)NS(=O)(=O)c2cccc(c2Cl)Cl

Chemical Database Mapping