ISDA: 25VX

A1MGC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MGC

IUPAC Name: 2,6-dimethoxy-~{N}-(5-phenyl-3,4-dihydro-2~{H}-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1noc2cc(-c3ccccc3)c3c(c12)OCCC3)c1ccccc1

InChI: InChI=1S/C22H18N2O4S/c25-29(26,16-10-5-2-6-11-16)24-22-20-19(28-23-22)14-18(15-8-3-1-4-9-15)17-12-7-13-27-21(17)20/h1-6,8-11,14H,7,12-13H2,(H,23,24)

InChI Key: ZVASFNXUVPNPKC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H22 N2 O6 S

Molecular weight: 466.506

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,6-dimethoxy-~{N}-(5-phenyl-3,4-dihydro-2~{H}-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H22N2O6S/c1-29-18-11-6-12-19(30-2)23(18)33(27,28)26-24-21-20(32-25-24)14-17(15-8-4-3-5-9-15)16-10-7-13-31-22(16)21/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3,(H,25,26)
InChIKey	InChI	1.06	VWDAWCBPOODBJV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(OC)c1[S](=O)(=O)Nc2noc3cc(c4CCCOc4c23)c5ccccc5
SMILES	CACTVS	3.385	COc1cccc(OC)c1[S](=O)(=O)Nc2noc3cc(c4CCCOc4c23)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cccc(c1S(=O)(=O)Nc2c3c(cc(c4c3OCCC4)c5ccccc5)on2)OC
SMILES	OpenEye OEToolkits	2.0.7	COc1cccc(c1S(=O)(=O)Nc2c3c(cc(c4c3OCCC4)c5ccccc5)on2)OC

Chemical Database Mapping

Database	Reference ID
PubChem	168942513

Feedback Form