2-ethylsulfonyl-N-[3-(2-oxidanylideneazepan-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Systemtic Name: 2-ethylsulfonyl-N-[3-(2-oxidanylideneazepan-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide Openeye Name: 2-ethylsulfonyl-N-[3-(2-oxoazepan-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide CAS Name: 2-ethylsulfonyl-N-[3-(2-oxo-1-azepanyl)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide IUPAC Name: 2-ethylsulfonyl-N-[3-(2-oxoazepan-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide Traditional Name: 2-esyl-N-[3-(2-ketoazepan-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide Formula: C21H31N3O4S MolecularWeight: 421.55354

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)N1CC2=CC=CC=C2CC1C(=O)NCCCN3CCCCCC3=O

Isomeric SMILES

CCS(=O)(=O)N1CC2=CC=CC=C2CC1C(=O)NCCCN3CCCCCC3=O

InChI

InChI=1S/C21H31N3O4S/c1-2-29(27,28)24-16-18-10-6-5-9-17(18)15-19(24)21(26)22-12-8-14-23-13-7-3-4-11-20(23)25/h5-6,9-10,19H,2-4,7-8,11-16H2,1H3,(H,22,26)