ISDA: 5Y8Z

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 8Q3

IUPAC Name: 5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1ccc2oncc2c1)c1ccccc1

InChI: InChI=1S/C13H10N2O3S/c16-19(17,12-4-2-1-3-5-12)15-11-6-7-13-10(8-11)9-14-18-13/h1-9,15H

InChI Key: VOAGWGOVVFIPST-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H15 Br N2 O4 S

Molecular weight: 411.270

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	5-bromanyl-~{N}-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H15BrN2O4S/c1-9-6-15-12(10(2)18-23-15)8-13(9)19-24(20,21)16-7-11(17)4-5-14(16)22-3/h4-8,19H,1-3H3
InChIKey	InChI	1.03	RCOJVDOCGJOAAU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2C
SMILES	CACTVS	3.385	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc2c(cc1NS(=O)(=O)c3cc(ccc3OC)Br)c(no2)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc2c(cc1NS(=O)(=O)c3cc(ccc3OC)Br)c(no2)C

Chemical Database Mapping

Database	Reference ID
PubChem	134159769