ISDA: 9YHP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CW4

IUPAC Name: N-[(4M)-4-{3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylphenyl}-3-methyl-1,2-oxazol-5-yl]acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1ccccc1)c1cccc(-c2cnoc2)c1

InChI: InChI=1S/C15H12N2O3S/c18-21(19,17-14-6-2-1-3-7-14)15-8-4-5-12(9-15)13-10-16-20-11-13/h1-11,17H

InChI Key: KOIZYYPOCIMCNJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H20 Br N3 O4 S

Molecular weight: 478.360

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(4M)-4-{3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylphenyl}-3-methyl-1,2-oxazol-5-yl]acetamide
OpenEye OEToolkits	3.1.0.0	~{N}-[4-[3-[(2-bromanyl-4-methyl-phenyl)sulfamoyl]-4-methyl-phenyl]-3-methyl-1,2-oxazol-5-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1noc(NC(C)=O)c1c1cc(c(C)cc1)S(=O)(=O)Nc1ccc(C)cc1Br
InChI	InChI	1.06	InChI=1S/C20H20BrN3O4S/c1-11-5-8-17(16(21)9-11)24-29(26,27)18-10-15(7-6-12(18)2)19-13(3)23-28-20(19)22-14(4)25/h5-10,24H,1-4H3,(H,22,25)
InChIKey	InChI	1.06	GDQGRVJUIFTVNT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)Nc3ccc(C)cc3Br
SMILES	CACTVS	3.385	CC(=O)Nc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)Nc3ccc(C)cc3Br
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(c(c1)Br)NS(=O)(=O)c2cc(ccc2C)c3c(noc3NC(=O)C)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(c(c1)Br)NS(=O)(=O)c2cc(ccc2C)c3c(noc3NC(=O)C)C