phenyl 4-[5-ethyl-2-(propan-2-ylsulfonylsulfonylamino)phenyl]piperazine-2-sulfonate

Systemtic Name: phenyl 4-[5-ethyl-2-(propan-2-ylsulfonylsulfonylamino)phenyl]piperazine-2-sulfonate Openeye Name: phenyl 4-[5-ethyl-2-(isopropylsulfonylsulfonylamino)phenyl]piperazine-2-sulfonate CAS Name: 4-[5-ethyl-2-(propan-2-ylsulfonylsulfonylamino)phenyl]-2-piperazinesulfonic acid phenyl ester IUPAC Name: phenyl 4-[5-ethyl-2-(propan-2-ylsulfonylsulfonylamino)phenyl]piperazine-2-sulfonate Traditional Name: 4-[5-ethyl-2-(isopropylsulfonylsulfonylamino)phenyl]piperazine-2-sulfonic acid phenyl ester Formula: C21H29N3O7S3 MolecularWeight: 531.66586

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=C(C=C1)NS(=O)(=O)S(=O)(=O)C(C)C)N2CCNC(C2)S(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

CCC1=CC(=C(C=C1)NS(=O)(=O)S(=O)(=O)C(C)C)N2CCNC(C2)S(=O)(=O)OC3=CC=CC=C3

InChI

InChI=1S/C21H29N3O7S3/c1-4-17-10-11-19(23-34(29,30)33(27,28)16(2)3)20(14-17)24-13-12-22-21(15-24)32(25,26)31-18-8-6-5-7-9-18/h5-11,14,16,21-23H,4,12-13,15H2,1-3H3