N-[(S)-cyclopropyl(phenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-aniline

Systemtic Name: N-[(S)-cyclopropyl(phenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-aniline Openeye Name: N-[(S)-cyclopropyl(phenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-aniline CAS Name: N-[(S)-cyclopropyl(phenyl)methyl]-4-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-nitroaniline IUPAC Name: N-[(S)-cyclopropyl(phenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline Traditional Name: [(S)-cyclopropyl(phenyl)methyl]-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenyl]amine Formula: C21H27N4O4S+ MolecularWeight: 431.52848

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)NC(C3CC3)C4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N[C@@H](C3CC3)C4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O4S/c1-23-11-13-24(14-12-23)30(28,29)18-9-10-19(20(15-18)25(26)27)22-21(17-7-8-17)16-5-3-2-4-6-16/h2-6,9-10,15,17,21-22H,7-8,11-14H2,1H3/p+1/t21-/m1/s1