ISDA: 9NT7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B00

IUPAC Name: N-tert-butyl-6,7-dichloro-3-(methanesulfonyl)quinoxalin-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2nccnc2c1

InChI: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H

InChI Key: XSCHRSMBECNVNS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H15 Cl2 N3 O2 S

Molecular weight: 348.248

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-tert-butyl-6,7-dichloro-3-(methanesulfonyl)quinoxalin-2-amine
OpenEye OEToolkits	3.1.0.0	~{N}-~{tert}-butyl-6,7-bis(chloranyl)-3-methylsulfonyl-quinoxalin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)Nc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChI	InChI	1.06	InChI=1S/C13H15Cl2N3O2S/c1-13(2,3)18-11-12(21(4,19)20)17-10-6-8(15)7(14)5-9(10)16-11/h5-6H,1-4H3,(H,16,18)
InChIKey	InChI	1.06	GNZCSGYHILBXLL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)Nc1nc2cc(Cl)c(Cl)cc2nc1[S](C)(=O)=O
SMILES	CACTVS	3.385	CC(C)(C)Nc1nc2cc(Cl)c(Cl)cc2nc1[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C)Nc1c(nc2cc(c(cc2n1)Cl)Cl)S(=O)(=O)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)Nc1c(nc2cc(c(cc2n1)Cl)Cl)S(=O)(=O)C