(Z)-but-2-enedioate; 1-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethanone; trihydrate

Systemtic Name: (Z)-but-2-enedioate; 1-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethanone; trihydrate Openeye Name: (Z)-but-2-enedioate; 1-(4-morpholinosulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethanone; trihydrate CAS Name: (Z)-2-butenedioate; 1-[4-(4-morpholinylsulfonyl)phenyl]-2-(4-phenyl-1-piperazinyl)ethanone; trihydrate IUPAC Name: (Z)-but-2-enedioate; 1-(4-morpholin-4-ylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethanone; trihydrate Traditional Name: 1-(4-morpholinosulfonylphenyl)-2-(4-phenylpiperazino)ethanone dimaleate trihydrate Formula: C52H64N6O19S2-4 MolecularWeight: 1141.22336

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)C4=CC=CC=C4.C1CN(CCN1CC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)C4=CC=CC=C4.C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-].O.O.O

Isomeric SMILES

C1N(CCN(C1)C2=CC=CC=C2)CC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4.C1N(CCN(C1)C2=CC=CC=C2)CC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4.C(=C\C(=O)[O-])\C(=O)[O-].C(=C\C(=O)[O-])\C(=O)[O-].O.O.O

InChI

InChI=1S/2C22H27N3O4S.2C4H4O4.3H2O/c2*26-22(18-23-10-12-24(13-11-23)20-4-2-1-3-5-20)19-6-8-21(9-7-19)30(27,28)25-14-16-29-17-15-25;2*5-3(6)1-2-4(7)8;;;/h2*1-9H,10-18H2;2*1-2H,(H,5,6)(H,7,8);3*1H2/p-4/b;;2*2-1-;;;