(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-(1-pyrrolidinyl)-1,3-benzothiazol-6-yl] ester IUPAC Name: (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid (2-pyrrolidino-1,3-benzothiazol-6-yl) ester Formula: C24H27N3O4S2 MolecularWeight: 485.61888

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OC3=CC4=C(C=C3)N=C(S4)N5CCCC5

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OC3=CC4=C(C=C3)N=C(S4)N5CCCC5

InChI

InChI=1S/C24H27N3O4S2/c28-23(18-7-10-20(11-8-18)33(29,30)27-15-3-1-2-4-16-27)31-19-9-12-21-22(17-19)32-24(25-21)26-13-5-6-14-26/h7-12,17H,1-6,13-16H2