methyl 6-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]carbonyl]pyridine-3-carboxylate

Systemtic Name: methyl 6-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]carbonyl]pyridine-3-carboxylate Openeye Name: methyl 6-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate CAS Name: 6-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-oxomethyl]-3-pyridinecarboxylic acid methyl ester IUPAC Name: methyl 6-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate Traditional Name: 6-[4-(4-mesylbenzyl)-1,4-diazepane-1-carbonyl]nicotinic acid methyl ester Formula: C21H25N3O5S MolecularWeight: 431.5053

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CN=C(C=C1)C(=O)N2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C

Isomeric SMILES

COC(=O)C1=CN=C(C=C1)C(=O)N2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C21H25N3O5S/c1-29-21(26)17-6-9-19(22-14-17)20(25)24-11-3-10-23(12-13-24)15-16-4-7-18(8-5-16)30(2,27)28/h4-9,14H,3,10-13,15H2,1-2H3