[2-nitro-4-(3-oxidanylpropylamino)-5-(phenylmethylsulfanyl)phenyl]-piperazin-1-yl-methanone

Systemtic Name: [2-nitro-4-(3-oxidanylpropylamino)-5-(phenylmethylsulfanyl)phenyl]-piperazin-1-yl-methanone Openeye Name: [5-benzylsulfanyl-4-(3-hydroxypropylamino)-2-nitro-phenyl]-piperazin-1-yl-methanone CAS Name: [4-(3-hydroxypropylamino)-2-nitro-5-(phenylmethylthio)phenyl]-(1-piperazinyl)methanone IUPAC Name: [5-benzylsulfanyl-4-(3-hydroxypropylamino)-2-nitrophenyl]-piperazin-1-ylmethanone Traditional Name: [5-(benzylthio)-4-(3-hydroxypropylamino)-2-nitro-phenyl]-piperazino-methanone Formula: C21H26N4O4S MolecularWeight: 430.52054

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C(=O)C2=CC(=C(C=C2[N+](=O)[O-])NCCCO)SCC3=CC=CC=C3

Isomeric SMILES

C1CN(CCN1)C(=O)C2=CC(=C(C=C2[N+](=O)[O-])NCCCO)SCC3=CC=CC=C3

InChI

InChI=1S/C21H26N4O4S/c26-12-4-7-23-18-14-19(25(28)29)17(21(27)24-10-8-22-9-11-24)13-20(18)30-15-16-5-2-1-3-6-16/h1-3,5-6,13-14,22-23,26H,4,7-12,15H2