N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-aniline

Systemtic Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-aniline Openeye Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-aniline CAS Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylsulfonyl-1-piperazinyl)-2-nitroaniline IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline Traditional Name: homoveratryl-[5-(4-mesylpiperazino)-2-nitro-phenyl]amine Formula: C21H28N4O6S MolecularWeight: 464.53522

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC2=C(C=CC(=C2)N3CCN(CC3)S(=O)(=O)C)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC2=C(C=CC(=C2)N3CCN(CC3)S(=O)(=O)C)[N+](=O)[O-])OC

InChI

InChI=1S/C21H28N4O6S/c1-30-20-7-4-16(14-21(20)31-2)8-9-22-18-15-17(5-6-19(18)25(26)27)23-10-12-24(13-11-23)32(3,28)29/h4-7,14-15,22H,8-13H2,1-3H3