4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-benzamide

Systemtic Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-benzamide Openeye Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-N-[3-nitro-4-(tetrahydropyran-4-ylmethylamino)phenyl]sulfonyl-benzamide CAS Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]-1-piperazinyl]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-N-[3-nitro-4-(4-oxanylmethylamino)phenyl]sulfonylbenzamide IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide Traditional Name: 4-[4-[2-(4-chlorophenyl)benzyl]piperazino]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-N-[3-nitro-4-(tetrahydropyran-4-ylmethylamino)phenyl]sulfonyl-benzamide Formula: C44H43ClN6O7S2 MolecularWeight: 867.43122

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(S1)C=CC(=C2)OC3=C(C=CC(=C3)N4CCN(CC4)CC5=CC=CC=C5C6=CC=C(C=C6)Cl)C(=O)NS(=O)(=O)C7=CC(=C(C=C7)NCC8CCOCC8)[N+](=O)[O-]

Isomeric SMILES

CC1=NC2=C(S1)C=CC(=C2)OC3=C(C=CC(=C3)N4CCN(CC4)CC5=CC=CC=C5C6=CC=C(C=C6)Cl)C(=O)NS(=O)(=O)C7=CC(=C(C=C7)NCC8CCOCC8)[N+](=O)[O-]

InChI

InChI=1S/C44H43ClN6O7S2/c1-29-47-40-25-35(11-15-43(40)59-29)58-42-24-34(50-20-18-49(19-21-50)28-32-4-2-3-5-37(32)31-6-8-33(45)9-7-31)10-13-38(42)44(52)48-60(55,56)36-12-14-39(41(26-36)51(53)54)46-27-30-16-22-57-23-17-30/h2-15,24-26,30,46H,16-23,27-28H2,1H3,(H,48,52)