ISDA: 30TA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J8Z

IUPAC Name: (1~{S})-6,7-dimethoxy-1-phenyl-3,4-dihydro-1~{H}-isoquinoline-2-sulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc([C@@H]2NCCc3ccccc32)cc1

InChI: InChI=1S/C15H15N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9,15-16H,10-11H2/t15-/m0/s1

InChI Key: PRTRSEDVLBBFJZ-HNNXBMFYSA-N

Physiochemical Descriptor:

Formula: C17 H20 N2 O4 S

Molecular weight: 348.417

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(1~{S})-6,7-dimethoxy-1-phenyl-3,4-dihydro-1~{H}-isoquinoline-2-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H20N2O4S/c1-22-15-10-13-8-9-19(24(18,20)21)17(12-6-4-3-5-7-12)14(13)11-16(15)23-2/h3-7,10-11,17H,8-9H2,1-2H3,(H2,18,20,21)/t17-/m0/s1
InChIKey	InChI	1.06	FDWMSLIDFLYXTO-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2CCN([C@@H](c3ccccc3)c2cc1OC)[S](N)(=O)=O
SMILES	CACTVS	3.385	COc1cc2CCN([CH](c3ccccc3)c2cc1OC)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1OC)[C@@H](N(CC2)S(=O)(=O)N)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1OC)C(N(CC2)S(=O)(=O)N)c3ccccc3