N-[(1S)-1-(2-methylphenyl)ethyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-aniline

Systemtic Name: N-[(1S)-1-(2-methylphenyl)ethyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-aniline Openeye Name: 4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-[(1S)-1-(o-tolyl)ethyl]aniline CAS Name: N-[(1S)-1-(2-methylphenyl)ethyl]-4-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-nitroaniline IUPAC Name: N-[(1S)-1-(2-methylphenyl)ethyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline Traditional Name: [4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenyl]-[(1S)-1-(o-tolyl)ethyl]amine Formula: C20H27N4O4S+ MolecularWeight: 419.51778

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(C)NC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1[C@H](C)NC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C)[N+](=O)[O-]

InChI

InChI=1S/C20H26N4O4S/c1-15-6-4-5-7-18(15)16(2)21-19-9-8-17(14-20(19)24(25)26)29(27,28)23-12-10-22(3)11-13-23/h4-9,14,16,21H,10-13H2,1-3H3/p+1/t16-/m0/s1