4-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-nitro-benzamide

Systemtic Name: 4-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-nitro-benzamide Openeye Name: 4-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-nitro-benzamide CAS Name: 4-(1-azepanyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide IUPAC Name: 4-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide Traditional Name: 4-(azepan-1-yl)-N-(6-mesyl-1,3-benzothiazol-2-yl)-3-nitro-benzamide Formula: C21H22N4O5S2 MolecularWeight: 474.55318

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O5S2/c1-32(29,30)15-7-8-16-19(13-15)31-21(22-16)23-20(26)14-6-9-17(18(12-14)25(27)28)24-10-4-2-3-5-11-24/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,23,26)