ethyl (3S)-4-[4-(azepan-1-yl)-3-nitro-phenyl]carbonylthiomorpholine-3-carboxylate

Systemtic Name: ethyl (3S)-4-[4-(azepan-1-yl)-3-nitro-phenyl]carbonylthiomorpholine-3-carboxylate Openeye Name: ethyl (3S)-4-[4-(azepan-1-yl)-3-nitro-benzoyl]thiomorpholine-3-carboxylate CAS Name: (3S)-4-[[4-(1-azepanyl)-3-nitrophenyl]-oxomethyl]-3-thiomorpholinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-4-[4-(azepan-1-yl)-3-nitrobenzoyl]thiomorpholine-3-carboxylate Traditional Name: (3S)-4-[4-(azepan-1-yl)-3-nitro-benzoyl]thiomorpholine-3-carboxylic acid ethyl ester Formula: C20H27N3O5S MolecularWeight: 421.51048

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CSCCN1C(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)[C@H]1CSCCN1C(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H27N3O5S/c1-2-28-20(25)18-14-29-12-11-22(18)19(24)15-7-8-16(17(13-15)23(26)27)21-9-5-3-4-6-10-21/h7-8,13,18H,2-6,9-12,14H2,1H3/t18-/m1/s1