ethyl 6-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridine-3-carboxylate

Systemtic Name: ethyl 6-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridine-3-carboxylate Openeye Name: ethyl 6-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate CAS Name: 6-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 6-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridine-3-carboxylate Traditional Name: 6-(4-tosyl-1,4-diazepan-1-yl)nicotinic acid ethyl ester Formula: C20H25N3O4S MolecularWeight: 403.4952

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(C=C1)N2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CCOC(=O)C1=CN=C(C=C1)N2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C20H25N3O4S/c1-3-27-20(24)17-7-10-19(21-15-17)22-11-4-12-23(14-13-22)28(25,26)18-8-5-16(2)6-9-18/h5-10,15H,3-4,11-14H2,1-2H3