5-methyl-2-[[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-propan-2-yl-phenol

Systemtic Name: 5-methyl-2-[[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-propan-2-yl-phenol Openeye Name: 4-isopropyl-5-methyl-2-[[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol CAS Name: 5-methyl-2-[[4-(2-nitrophenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-4-propan-2-ylphenol IUPAC Name: 5-methyl-2-[[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-propan-2-ylphenol Traditional Name: 4-isopropyl-5-methyl-2-[[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol Formula: C21H28N3O5S+ MolecularWeight: 434.52912

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C(C)C)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])O

Isomeric SMILES

CC1=CC(=C(C=C1C(C)C)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])O

InChI

InChI=1S/C21H27N3O5S/c1-15(2)18-13-17(20(25)12-16(18)3)14-22-8-10-23(11-9-22)30(28,29)21-7-5-4-6-19(21)24(26)27/h4-7,12-13,15,25H,8-11,14H2,1-3H3/p+1