[2-[[5-(4-methylphenyl)-2-phenyl-pyrazol-3-yl]amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-[[5-(4-methylphenyl)-2-phenyl-pyrazol-3-yl]amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-oxo-2-[[2-phenyl-5-(p-tolyl)pyrazol-3-yl]amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [2-[[5-(4-methylphenyl)-2-phenyl-3-pyrazolyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[5-(4-methylphenyl)-2-phenylpyrazol-3-yl]amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-keto-2-[[2-phenyl-5-(p-tolyl)pyrazol-3-yl]amino]ethyl] ester Formula: C31H32N4O5S MolecularWeight: 572.67458

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)COC(=O)C3=CC(=CC=C3)S(=O)(=O)N4CCCCCC4)C5=CC=CC=C5

Isomeric SMILES

CC1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)COC(=O)C3=CC(=CC=C3)S(=O)(=O)N4CCCCCC4)C5=CC=CC=C5

InChI

InChI=1S/C31H32N4O5S/c1-23-14-16-24(17-15-23)28-21-29(35(33-28)26-11-5-4-6-12-26)32-30(36)22-40-31(37)25-10-9-13-27(20-25)41(38,39)34-18-7-2-3-8-19-34/h4-6,9-17,20-21H,2-3,7-8,18-19,22H2,1H3,(H,32,36)