[2-[(2-chloranyl-4-methyl-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-butanoate

Systemtic Name: [2-[(2-chloranyl-4-methyl-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-butanoate Openeye Name: [2-(2-chloro-4-methyl-anilino)-2-oxo-ethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-butanoate CAS Name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoic acid [2-(2-chloro-4-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate Traditional Name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-butyric acid [2-(2-chloro-4-methyl-anilino)-2-keto-ethyl] ester Formula: C22H25ClN2O7S MolecularWeight: 496.9611

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)COC(=O)C(C(C)C)NS(=O)(=O)C2=CC3=C(C=C2)OCCO3)Cl

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)COC(=O)[C@H](C(C)C)NS(=O)(=O)C2=CC3=C(C=C2)OCCO3)Cl

InChI

InChI=1S/C22H25ClN2O7S/c1-13(2)21(22(27)32-12-20(26)24-17-6-4-14(3)10-16(17)23)25-33(28,29)15-5-7-18-19(11-15)31-9-8-30-18/h4-7,10-11,13,21,25H,8-9,12H2,1-3H3,(H,24,26)/t21-/m0/s1