ISDA: 9RAY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JD1

IUPAC Name: N-benzyl-2-(2-chloro-N-(3-chloro-4-methoxyphenyl)acetamido)-2-(4-sulfamoylphenyl)acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)[C@@H](Nc1ccccc1)c1ccccc1

InChI: InChI=1S/C21H20N2O/c24-21(22-16-17-10-4-1-5-11-17)20(18-12-6-2-7-13-18)23-19-14-8-3-9-15-19/h1-15,20,23H,16H2,(H,22,24)/t20-/m0/s1

InChI Key: RGGRUKZTYAOSAC-FQEVSTJZSA-N

Physiochemical Descriptor:

Formula: C24 H23 Cl2 N3 O5 S

Molecular weight: 536.428

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(phenylmethyl)-2-(4-sulfamoylphenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H23Cl2N3O5S/c1-34-21-12-9-18(13-20(21)26)29(22(30)14-25)23(17-7-10-19(11-8-17)35(27,32)33)24(31)28-15-16-5-3-2-4-6-16/h2-13,23H,14-15H2,1H3,(H,28,31)(H2,27,32,33)/t23-/m1/s1
InChIKey	InChI	1.06	PGPXDJUSMTZTER-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1Cl)N([C@H](C(=O)NCc2ccccc2)c3ccc(cc3)[S](N)(=O)=O)C(=O)CCl
SMILES	CACTVS	3.385	COc1ccc(cc1Cl)N([CH](C(=O)NCc2ccccc2)c3ccc(cc3)[S](N)(=O)=O)C(=O)CCl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1Cl)N([C@@H](c2ccc(cc2)S(=O)(=O)N)C(=O)NCc3ccccc3)C(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1Cl)N(C(c2ccc(cc2)S(=O)(=O)N)C(=O)NCc3ccccc3)C(=O)CCl