(1S,2R)-2-[4-[(3-chloranyl-6-nitro-1-benzothiophen-2-yl)carbonyl]piperazin-1-yl]carbonylcyclohexane-1-carboxylate

Systemtic Name: (1S,2R)-2-[4-[(3-chloranyl-6-nitro-1-benzothiophen-2-yl)carbonyl]piperazin-1-yl]carbonylcyclohexane-1-carboxylate Openeye Name: (1S,2R)-2-[4-(3-chloro-6-nitro-benzothiophene-2-carbonyl)piperazine-1-carbonyl]cyclohexanecarboxylate CAS Name: (1S,2R)-2-[[4-[(3-chloro-6-nitro-1-benzothiophen-2-yl)-oxomethyl]-1-piperazinyl]-oxomethyl]-1-cyclohexanecarboxylate IUPAC Name: (1S,2R)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylate Traditional Name: (1S,2R)-2-[4-(3-chloro-6-nitro-benzothiophene-2-carbonyl)piperazine-1-carbonyl]cyclohexanecarboxylate Formula: C21H21ClN3O6S- MolecularWeight: 478.92594

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C(C1)C(=O)N2CCN(CC2)C(=O)C3=C(C4=C(S3)C=C(C=C4)[N+](=O)[O-])Cl)C(=O)[O-]

Isomeric SMILES

C1CC[C@@H]([C@@H](C1)C(=O)N2CCN(CC2)C(=O)C3=C(C4=C(S3)C=C(C=C4)[N+](=O)[O-])Cl)C(=O)[O-]

InChI

InChI=1S/C21H22ClN3O6S/c22-17-15-6-5-12(25(30)31)11-16(15)32-18(17)20(27)24-9-7-23(8-10-24)19(26)13-3-1-2-4-14(13)21(28)29/h5-6,11,13-14H,1-4,7-10H2,(H,28,29)/p-1/t13-,14+/m1/s1