[5-chloranyl-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-piperazin-1-yl]-2-oxidanylidene-ethoxy]phenyl]methanesulfonic acid; ethane-1,2-diamine

Systemtic Name: [5-chloranyl-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-piperazin-1-yl]-2-oxidanylidene-ethoxy]phenyl]methanesulfonic acid; ethane-1,2-diamine Openeye Name: [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-piperazin-1-yl]-2-oxo-ethoxy]phenyl]methanesulfonic acid; ethane-1,2-diamine CAS Name: [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-1-piperazinyl]-2-oxoethoxy]phenyl]methanesulfonic acid; ethane-1,2-diamine IUPAC Name: [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid; ethane-1,2-diamine Traditional Name: 2-aminoethylamine; [5-chloro-2-[2-[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethyl-piperazino]-2-keto-ethoxy]phenyl]methanesulfonic acid Formula: C46H60Cl2F2N6O10S2 MolecularWeight: 1030.035606

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(C(CN1C(=O)COC2=C(C=C(C=C2)Cl)CS(=O)(=O)O)C)CC3=CC=C(C=C3)F.CC1CN(C(CN1C(=O)COC2=C(C=C(C=C2)Cl)CS(=O)(=O)O)C)CC3=CC=C(C=C3)F.C(CN)N

Isomeric SMILES

C[C@@H]1CN([C@H](CN1C(=O)COC2=C(C=C(C=C2)Cl)CS(=O)(=O)O)C)CC3=CC=C(C=C3)F.C[C@@H]1CN([C@H](CN1C(=O)COC2=C(C=C(C=C2)Cl)CS(=O)(=O)O)C)CC3=CC=C(C=C3)F.C(CN)N

InChI

InChI=1S/2C22H26ClFN2O5S.C2H8N2/c2*1-15-11-26(16(2)10-25(15)12-17-3-6-20(24)7-4-17)22(27)13-31-21-8-5-19(23)9-18(21)14-32(28,29)30;3-1-2-4/h2*3-9,15-16H,10-14H2,1-2H3,(H,28,29,30);1-4H2/t2*15-,16+;/m00./s1