4-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]-N,N-diethyl-benzenesulfonamide

Systemtic Name: 4-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]-N,N-diethyl-benzenesulfonamide Openeye Name: 4-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]-N,N-diethyl-benzenesulfonamide CAS Name: 4-[[6-(1-azepanyl)-5-nitro-4-pyrimidinyl]amino]-N,N-diethylbenzenesulfonamide IUPAC Name: 4-[[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide Traditional Name: 4-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]-N,N-diethyl-benzenesulfonamide Formula: C20H28N6O4S MolecularWeight: 448.53912

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)S(=O)(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCCCCC3

Isomeric SMILES

CCN(CC)S(=O)(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCCCCC3

InChI

InChI=1S/C20H28N6O4S/c1-3-25(4-2)31(29,30)17-11-9-16(10-12-17)23-19-18(26(27)28)20(22-15-21-19)24-13-7-5-6-8-14-24/h9-12,15H,3-8,13-14H2,1-2H3,(H,21,22,23)