methyl 6-[(2-bromanyl-4-fluoranyl-phenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate

Systemtic Name: methyl 6-[(2-bromanyl-4-fluoranyl-phenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate Openeye Name: methyl 6-[(2-bromo-4-fluoro-phenyl)carbamothioylamino]-2-(p-tolylsulfonylamino)hexanoate CAS Name: 6-[[(2-bromo-4-fluoroanilino)-sulfanylidenemethyl]amino]-2-[(4-methylphenyl)sulfonylamino]hexanoic acid methyl ester IUPAC Name: methyl 6-[(2-bromo-4-fluorophenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate Traditional Name: 6-[(2-bromo-4-fluoro-phenyl)thiocarbamoylamino]-2-(tosylamino)hexanoic acid methyl ester Formula: C21H25BrFN3O4S2 MolecularWeight: 546.473303

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(CCCCNC(=S)NC2=C(C=C(C=C2)F)Br)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(CCCCNC(=S)NC2=C(C=C(C=C2)F)Br)C(=O)OC

InChI

InChI=1S/C21H25BrFN3O4S2/c1-14-6-9-16(10-7-14)32(28,29)26-19(20(27)30-2)5-3-4-12-24-21(31)25-18-11-8-15(23)13-17(18)22/h6-11,13,19,26H,3-5,12H2,1-2H3,(H2,24,25,31)