(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-[bis(2-cyanoethyl)sulfamoyl]benzoate

Systemtic Name: (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-[bis(2-cyanoethyl)sulfamoyl]benzoate Openeye Name: [2-(1-piperidyl)-1,3-benzothiazol-6-yl] 4-[bis(2-cyanoethyl)sulfamoyl]benzoate CAS Name: 4-[bis(2-cyanoethyl)sulfamoyl]benzoic acid [2-(1-piperidinyl)-1,3-benzothiazol-6-yl] ester IUPAC Name: (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-[bis(2-cyanoethyl)sulfamoyl]benzoate Traditional Name: 4-[bis(2-cyanoethyl)sulfamoyl]benzoic acid (2-piperidino-1,3-benzothiazol-6-yl) ester Formula: C25H25N5O4S2 MolecularWeight: 523.6271

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)C2=NC3=C(S2)C=C(C=C3)OC(=O)C4=CC=C(C=C4)S(=O)(=O)N(CCC#N)CCC#N

Isomeric SMILES

C1CCN(CC1)C2=NC3=C(S2)C=C(C=C3)OC(=O)C4=CC=C(C=C4)S(=O)(=O)N(CCC#N)CCC#N

InChI

InChI=1S/C25H25N5O4S2/c26-12-4-16-30(17-5-13-27)36(32,33)21-9-6-19(7-10-21)24(31)34-20-8-11-22-23(18-20)35-25(28-22)29-14-2-1-3-15-29/h6-11,18H,1-5,14-17H2