phenyl 4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]benzenesulfonate

Systemtic Name: phenyl 4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]benzenesulfonate Openeye Name: phenyl 4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]benzenesulfonate CAS Name: 4-methoxy-3-[5-[(2-phenyl-1-azepanyl)methyl]-1H-pyrrol-2-yl]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]benzenesulfonate Traditional Name: 4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]benzenesulfonic acid phenyl ester Formula: C30H32N2O4S MolecularWeight: 516.65108

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)C3=CC=C(N3)CN4CCCCCC4C5=CC=CC=C5

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)C3=CC=C(N3)CN4CCCCCC4C5=CC=CC=C5

InChI

InChI=1S/C30H32N2O4S/c1-35-30-19-17-26(37(33,34)36-25-13-7-3-8-14-25)21-27(30)28-18-16-24(31-28)22-32-20-10-4-9-15-29(32)23-11-5-2-6-12-23/h2-3,5-8,11-14,16-19,21,29,31H,4,9-10,15,20,22H2,1H3