2-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-3,4-dihydro-1H-isoquinoline

Systemtic Name: 2-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-3,4-dihydro-1H-isoquinoline Openeye Name: 2-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-3,4-dihydro-1H-isoquinoline CAS Name: 2-[4-(1-azepanylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline IUPAC Name: 2-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline Traditional Name: 2-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-3,4-dihydro-1H-isoquinoline Formula: C21H25N3O4S MolecularWeight: 415.5059

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCC4=CC=CC=C4C3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCC4=CC=CC=C4C3)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O4S/c25-24(26)21-15-19(29(27,28)23-12-5-1-2-6-13-23)9-10-20(21)22-14-11-17-7-3-4-8-18(17)16-22/h3-4,7-10,15H,1-2,5-6,11-14,16H2