[2-(8-azanyloctanoylamino)-1,3-benzothiazol-6-yl] 4-[(2-methyl-2-oxidanyl-propyl)amino]benzenesulfonate

Systemtic Name: [2-(8-azanyloctanoylamino)-1,3-benzothiazol-6-yl] 4-[(2-methyl-2-oxidanyl-propyl)amino]benzenesulfonate Openeye Name: [2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-[(2-hydroxy-2-methyl-propyl)amino]benzenesulfonate CAS Name: 4-[(2-hydroxy-2-methylpropyl)amino]benzenesulfonic acid [2-[(8-amino-1-oxooctyl)amino]-1,3-benzothiazol-6-yl] ester IUPAC Name: [2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-[(2-hydroxy-2-methylpropyl)amino]benzenesulfonate Traditional Name: 4-[(2-hydroxy-2-methyl-propyl)amino]benzenesulfonic acid [2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] ester Formula: C25H34N4O5S2 MolecularWeight: 534.69126

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CNC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=C2)N=C(S3)NC(=O)CCCCCCCN)O

Isomeric SMILES

CC(C)(CNC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=C2)N=C(S3)NC(=O)CCCCCCCN)O

InChI

InChI=1S/C25H34N4O5S2/c1-25(2,31)17-27-18-9-12-20(13-10-18)36(32,33)34-19-11-14-21-22(16-19)35-24(28-21)29-23(30)8-6-4-3-5-7-15-26/h9-14,16,27,31H,3-8,15,17,26H2,1-2H3,(H,28,29,30)