PDB Chemical Component M14

Ideal Model

Chemical Description

Name 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide
Synonyms N-[4-(aminosulfonyl)-2-chlorophenyl]-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide
Formula C21 H14 Cl3 N3 O5 S
Formal charge 0
Molecular weight 526.777 g/mol
Component type NON-POLYMER

Chemical features

Atom count 47
Chiral atom count 0
Bond count 49
Aromatic bond count 18

Chemical Identifiers

Systematic name (ACDLabs) 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide
Systematic name (OpenEye OEToolkits) 2-[3-chloro-5-(3-chloro-5-cyano-phenoxy)phenoxy]-N-(2-chloro-4-sulfamoyl-phenyl)ethanamide

Chemical Descriptors

Stereo SMILES (CACTVS) N[S](=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3cc(Cl)cc(c3)C#N)c2)c(Cl)c1
SMILES (CACTVS) N[S](=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3cc(Cl)cc(c3)C#N)c2)c(Cl)c1
Stereo SMILES (OpenEye) c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)COc2cc(cc(c2)Cl)Oc3cc(cc(c3)Cl)C#N
InChI descriptor InChI=1/C21H14Cl3N3O5S/c22-13-3-12(10-25)4-16(6-13)32-17-7-14(23)5-15(8-17)31-11-21(28)27-20-2-1-18(9-19(20)24)33(26,29)30/h1-9H,11H2,(H,27,28)(H2,26,29,30)/f/h27H,26H2
InChIKey descriptor GYBNBRVJAPRVLI-AEPMWGQWCQ

Status Information

Last modified 2008-10-14
Created 2008-02-07
Release status REL
Model PDB code 3C6T
Processing site RCSB