[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxidanylidene-piperazin-2-yl]methyl 4-nitrobenzenesulfinate

Systemtic Name: [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxidanylidene-piperazin-2-yl]methyl 4-nitrobenzenesulfinate Openeye Name: [2-(tert-butoxycarbonylamino)-3-oxo-piperazin-2-yl]methyl 4-nitrobenzenesulfinate CAS Name: 4-nitrobenzenesulfinic acid [2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-oxo-2-piperazinyl]methyl ester IUPAC Name: [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopiperazin-2-yl]methyl 4-nitrobenzenesulfinate Traditional Name: 4-nitrobenzenesulfinic acid [2-(tert-butoxycarbonylamino)-3-keto-piperazin-2-yl]methyl ester Formula: C16H22N4O7S MolecularWeight: 414.43348

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC1(C(=O)NCCN1)COS(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)NC1(C(=O)NCCN1)COS(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C16H22N4O7S/c1-15(2,3)27-14(22)19-16(13(21)17-8-9-18-16)10-26-28(25)12-6-4-11(5-7-12)20(23)24/h4-7,18H,8-10H2,1-3H3,(H,17,21)(H,19,22)