phenyl 4-[2-(methylsulfanylamino)-1-(4-phenoxysulfonylphenyl)ethyl]piperazine-2-sulfonate

Systemtic Name: phenyl 4-[2-(methylsulfanylamino)-1-(4-phenoxysulfonylphenyl)ethyl]piperazine-2-sulfonate Openeye Name: phenyl 4-[2-(methylsulfanylamino)-1-(4-phenoxysulfonylphenyl)ethyl]piperazine-2-sulfonate CAS Name: 4-[2-[(methylthio)amino]-1-(4-phenoxysulfonylphenyl)ethyl]-2-piperazinesulfonic acid phenyl ester IUPAC Name: phenyl 4-[2-(methylsulfanylamino)-1-(4-phenoxysulfonylphenyl)ethyl]piperazine-2-sulfonate Traditional Name: 4-[2-[(methylthio)amino]-1-(4-phenoxysulfonylphenyl)ethyl]piperazine-2-sulfonic acid phenyl ester Formula: C25H29N3O6S3 MolecularWeight: 563.70926

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSNCC(C1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)S(=O)(=O)OC4=CC=CC=C4

Isomeric SMILES

CSNCC(C1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)S(=O)(=O)OC4=CC=CC=C4

InChI

InChI=1S/C25H29N3O6S3/c1-35-27-18-24(20-12-14-23(15-13-20)36(29,30)33-21-8-4-2-5-9-21)28-17-16-26-25(19-28)37(31,32)34-22-10-6-3-7-11-22/h2-15,24-27H,16-19H2,1H3