(1-phenylpyrazol-4-yl)methyl 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate

Systemtic Name: (1-phenylpyrazol-4-yl)methyl 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: (1-phenylpyrazol-4-yl)methyl 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid (1-phenyl-4-pyrazolyl)methyl ester IUPAC Name: (1-phenylpyrazol-4-yl)methyl 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid (1-phenylpyrazol-4-yl)methyl ester Formula: C24H27N3O5S MolecularWeight: 469.55328

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC2=CN(N=C2)C3=CC=CC=C3)S(=O)(=O)N4CCCCCC4

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC2=CN(N=C2)C3=CC=CC=C3)S(=O)(=O)N4CCCCCC4

InChI

InChI=1S/C24H27N3O5S/c1-31-22-12-11-20(15-23(22)33(29,30)26-13-7-2-3-8-14-26)24(28)32-18-19-16-25-27(17-19)21-9-5-4-6-10-21/h4-6,9-12,15-17H,2-3,7-8,13-14,18H2,1H3