phenyl 3-(3-ethoxypiperazin-1-yl)-4-(propan-2-ylsulfonylsulfonylamino)benzenesulfonate

Systemtic Name: phenyl 3-(3-ethoxypiperazin-1-yl)-4-(propan-2-ylsulfonylsulfonylamino)benzenesulfonate Openeye Name: phenyl 3-(3-ethoxypiperazin-1-yl)-4-(isopropylsulfonylsulfonylamino)benzenesulfonate CAS Name: 3-(3-ethoxy-1-piperazinyl)-4-(propan-2-ylsulfonylsulfonylamino)benzenesulfonic acid phenyl ester IUPAC Name: phenyl 3-(3-ethoxypiperazin-1-yl)-4-(propan-2-ylsulfonylsulfonylamino)benzenesulfonate Traditional Name: 3-(3-ethoxypiperazino)-4-(isopropylsulfonylsulfonylamino)benzenesulfonic acid phenyl ester Formula: C21H29N3O8S3 MolecularWeight: 547.66526

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1CN(CCN1)C2=C(C=CC(=C2)S(=O)(=O)OC3=CC=CC=C3)NS(=O)(=O)S(=O)(=O)C(C)C

Isomeric SMILES

CCOC1CN(CCN1)C2=C(C=CC(=C2)S(=O)(=O)OC3=CC=CC=C3)NS(=O)(=O)S(=O)(=O)C(C)C

InChI

InChI=1S/C21H29N3O8S3/c1-4-31-21-15-24(13-12-22-21)20-14-18(33(25,26)32-17-8-6-5-7-9-17)10-11-19(20)23-35(29,30)34(27,28)16(2)3/h5-11,14,16,21-23H,4,12-13,15H2,1-3H3