[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitro-phenyl)methanone

Systemtic Name: [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitro-phenyl)methanone Openeye Name: [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitro-phenyl)methanone CAS Name: [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-pyrrolidinyl]-[4-(methylthio)-3-nitrophenyl]methanone IUPAC Name: [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone Traditional Name: [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidino]-[4-(methylthio)-3-nitro-phenyl]methanone Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)N2CCCC2C3=CC4=C(C=C3)OCCCO4)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)N2CCC[C@H]2C3=CC4=C(C=C3)OCCCO4)[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O5S/c1-29-20-8-6-15(12-17(20)23(25)26)21(24)22-9-2-4-16(22)14-5-7-18-19(13-14)28-11-3-10-27-18/h5-8,12-13,16H,2-4,9-11H2,1H3/t16-/m0/s1