2-phenethyloxyethylsulfonyl 4-methylbenzenesulfonate; 3-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one

Systemtic Name: 2-phenethyloxyethylsulfonyl 4-methylbenzenesulfonate; 3-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one Openeye Name: 2-phenethyloxyethylsulfonyl 4-methylbenzenesulfonate; 3-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one CAS Name: 4-methylbenzenesulfonic acid 2-phenethyloxyethylsulfonyl ester; 3-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one IUPAC Name: 2-phenethyloxyethylsulfonyl 4-methylbenzenesulfonate; 3-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one Traditional Name: 4-methylbenzenesulfonic acid 2-phenethyloxyethylsulfonyl ester; 3-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one Formula: C29H36N2O7S3 MolecularWeight: 620.80034

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCNCCN1C2=CC=CC=C2SC1=O.CC1=CC=C(C=C1)S(=O)(=O)OS(=O)(=O)CCOCCC2=CC=CC=C2

Isomeric SMILES

CCCNCCN1C2=CC=CC=C2SC1=O.CC1=CC=C(C=C1)S(=O)(=O)OS(=O)(=O)CCOCCC2=CC=CC=C2

InChI

InChI=1S/C17H20O6S2.C12H16N2OS/c1-15-7-9-17(10-8-15)25(20,21)23-24(18,19)14-13-22-12-11-16-5-3-2-4-6-16;1-2-7-13-8-9-14-10-5-3-4-6-11(10)16-12(14)15/h2-10H,11-14H2,1H3;3-6,13H,2,7-9H2,1H3