methyl 2-[4-(phenylsulfonyl)-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

Systemtic Name: methyl 2-[4-(phenylsulfonyl)-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate Openeye Name: methyl 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate CAS Name: 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-4-(trifluoromethyl)-5-pyrimidinecarboxylic acid methyl ester IUPAC Name: methyl 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate Traditional Name: 2-(4-besyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid methyl ester Formula: C18H19F3N4O4S MolecularWeight: 444.42807

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CN=C(N=C1C(F)(F)F)N2CCCN(CC2)S(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CN=C(N=C1C(F)(F)F)N2CCCN(CC2)S(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C18H19F3N4O4S/c1-29-16(26)14-12-22-17(23-15(14)18(19,20)21)24-8-5-9-25(11-10-24)30(27,28)13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3