3,4-dimethyl-5-[2-[(4-methylsulfonyl-2-nitro-phenyl)amino]ethylsulfamoyl]benzoic acid

Systemtic Name: 3,4-dimethyl-5-[2-[(4-methylsulfonyl-2-nitro-phenyl)amino]ethylsulfamoyl]benzoic acid Openeye Name: 3,4-dimethyl-5-[2-(4-methylsulfonyl-2-nitro-anilino)ethylsulfamoyl]benzoic acid CAS Name: 3,4-dimethyl-5-[2-(4-methylsulfonyl-2-nitroanilino)ethylsulfamoyl]benzoic acid IUPAC Name: 3,4-dimethyl-5-[2-(4-methylsulfonyl-2-nitroanilino)ethylsulfamoyl]benzoic acid Traditional Name: 3-[2-(4-mesyl-2-nitro-anilino)ethylsulfamoyl]-4,5-dimethyl-benzoic acid Formula: C18H21N3O8S2 MolecularWeight: 471.50464

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)NCCNC2=C(C=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)NCCNC2=C(C=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])C

InChI

InChI=1S/C18H21N3O8S2/c1-11-8-13(18(22)23)9-17(12(11)2)31(28,29)20-7-6-19-15-5-4-14(30(3,26)27)10-16(15)21(24)25/h4-5,8-10,19-20H,6-7H2,1-3H3,(H,22,23)