[3-(4-bromophenyl)-1-phenyl-pyrazol-4-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [3-(4-bromophenyl)-1-phenyl-pyrazol-4-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [3-(4-bromophenyl)-1-phenyl-pyrazol-4-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [3-(4-bromophenyl)-1-phenyl-4-pyrazolyl]methyl ester IUPAC Name: [3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [3-(4-bromophenyl)-1-phenyl-pyrazol-4-yl]methyl ester Formula: C29H28BrN3O4S MolecularWeight: 594.51932

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC3=CN(N=C3C4=CC=C(C=C4)Br)C5=CC=CC=C5

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC3=CN(N=C3C4=CC=C(C=C4)Br)C5=CC=CC=C5

InChI

InChI=1S/C29H28BrN3O4S/c30-25-15-13-22(14-16-25)28-24(20-33(31-28)26-10-4-3-5-11-26)21-37-29(34)23-9-8-12-27(19-23)38(35,36)32-17-6-1-2-7-18-32/h3-5,8-16,19-20H,1-2,6-7,17-18,21H2