N-[4-[5-[[2-acetamido-4-[[4-(methylsulfonylamino)phenyl]-octyl-amino]phenyl]diazenyl]-4-cyano-3-phenyl-pyrazol-1-yl]-3,5-dimethyl-phenyl]ethanamide

Systemtic Name: N-[4-[5-[[2-acetamido-4-[[4-(methylsulfonylamino)phenyl]-octyl-amino]phenyl]diazenyl]-4-cyano-3-phenyl-pyrazol-1-yl]-3,5-dimethyl-phenyl]ethanamide Openeye Name: N-[4-[5-[2-acetamido-4-[4-(methanesulfonamido)-N-octyl-anilino]phenyl]azo-4-cyano-3-phenyl-pyrazol-1-yl]-3,5-dimethyl-phenyl]acetamide CAS Name: N-[4-[5-[2-acetamido-4-[4-(methanesulfonamido)-N-octylanilino]phenyl]azo-4-cyano-3-phenyl-1-pyrazolyl]-3,5-dimethylphenyl]acetamide IUPAC Name: N-[4-[5-[[2-acetamido-4-[4-(methanesulfonamido)-N-octylanilino]phenyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-3,5-dimethylphenyl]acetamide Traditional Name: N-[4-[5-[2-acetamido-4-[4-(methanesulfonamido)-N-octyl-anilino]phenyl]azo-4-cyano-3-phenyl-pyrazol-1-yl]-3,5-dimethyl-phenyl]acetamide Formula: C43H49N9O4S MolecularWeight: 787.97206

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN(C1=CC=C(C=C1)NS(=O)(=O)C)C2=CC(=C(C=C2)N=NC3=C(C(=NN3C4=C(C=C(C=C4C)NC(=O)C)C)C5=CC=CC=C5)C#N)NC(=O)C

Isomeric SMILES

CCCCCCCCN(C1=CC=C(C=C1)NS(=O)(=O)C)C2=CC(=C(C=C2)N=NC3=C(C(=NN3C4=C(C=C(C=C4C)NC(=O)C)C)C5=CC=CC=C5)C#N)NC(=O)C

InChI

InChI=1S/C43H49N9O4S/c1-7-8-9-10-11-15-24-51(36-20-18-34(19-21-36)50-57(6,55)56)37-22-23-39(40(27-37)46-32(5)54)47-48-43-38(28-44)41(33-16-13-12-14-17-33)49-52(43)42-29(2)25-35(26-30(42)3)45-31(4)53/h12-14,16-23,25-27,50H,7-11,15,24H2,1-6H3,(H,45,53)(H,46,54)