[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 2-[(4-methylsulfanyl-3-nitro-phenyl)sulfonylamino]ethanoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 2-[(4-methylsulfanyl-3-nitro-phenyl)sulfonylamino]ethanoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 2-[(4-methylsulfanyl-3-nitro-phenyl)sulfonylamino]acetate CAS Name: 2-[[4-(methylthio)-3-nitrophenyl]sulfonylamino]acetic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate Traditional Name: 2-[[4-(methylthio)-3-nitro-phenyl]sulfonylamino]acetic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C21H27N3O7S2 MolecularWeight: 497.58498

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)S(=O)(=O)NCC(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)S(=O)(=O)NCC(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

InChI

InChI=1S/C21H27N3O7S2/c1-32-18-3-2-16(7-17(18)24(27)28)33(29,30)22-11-20(26)31-12-19(25)23-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,13-15,22H,4-6,8-12H2,1H3,(H,23,25)