N-[3-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]carbonyl]-4-oxidanyl-phenyl]-3-nitro-benzenesulfonamide

Systemtic Name: N-[3-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]carbonyl]-4-oxidanyl-phenyl]-3-nitro-benzenesulfonamide Openeye Name: N-[4-hydroxy-3-[4-(o-tolylmethyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]-3-nitro-benzenesulfonamide CAS Name: N-[4-hydroxy-3-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-oxomethyl]phenyl]-3-nitrobenzenesulfonamide IUPAC Name: N-[4-hydroxy-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide Traditional Name: N-[4-hydroxy-3-[4-(2-methylbenzyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]-3-nitro-benzenesulfonamide Formula: C26H29N4O6S+ MolecularWeight: 525.59666

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCCN(CC2)C(=O)C3=C(C=CC(=C3)NS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-])O

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCCN(CC2)C(=O)C3=C(C=CC(=C3)NS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-])O

InChI

InChI=1S/C26H28N4O6S/c1-19-6-2-3-7-20(19)18-28-12-5-13-29(15-14-28)26(32)24-16-21(10-11-25(24)31)27-37(35,36)23-9-4-8-22(17-23)30(33)34/h2-4,6-11,16-17,27,31H,5,12-15,18H2,1H3/p+1