N-(2,4-dimethylphenyl)-4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-nitro-benzenesulfonamide

Systemtic Name: N-(2,4-dimethylphenyl)-4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-nitro-benzenesulfonamide Openeye Name: N-(2,4-dimethylphenyl)-4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-nitro-benzenesulfonamide CAS Name: N-(2,4-dimethylphenyl)-4-[4-(3-methyl-1-oxobutyl)-1-piperazinyl]-3-nitrobenzenesulfonamide IUPAC Name: N-(2,4-dimethylphenyl)-4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide Traditional Name: N-(2,4-dimethylphenyl)-4-(4-isovalerylpiperazino)-3-nitro-benzenesulfonamide Formula: C23H30N4O5S MolecularWeight: 474.5731

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NS(=O)(=O)C2=CC(=C(C=C2)N3CCN(CC3)C(=O)CC(C)C)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)NS(=O)(=O)C2=CC(=C(C=C2)N3CCN(CC3)C(=O)CC(C)C)[N+](=O)[O-])C

InChI

InChI=1S/C23H30N4O5S/c1-16(2)13-23(28)26-11-9-25(10-12-26)21-8-6-19(15-22(21)27(29)30)33(31,32)24-20-7-5-17(3)14-18(20)4/h5-8,14-16,24H,9-13H2,1-4H3