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

Systemtic Name: N,N-diethyl-4-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]amino]benzenesulfonamide Openeye Name: N,N-diethyl-4-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]amino]benzenesulfonamide CAS Name: N,N-diethyl-4-[[6-(hexadecylamino)-5-nitro-4-pyrimidinyl]amino]benzenesulfonamide IUPAC Name: N,N-diethyl-4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide Traditional Name: 4-[[6-(cetylamino)-5-nitro-pyrimidin-4-yl]amino]-N,N-diethyl-benzenesulfonamide Formula: C30H50N6O4S MolecularWeight: 590.8208

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=CC=C(C=C2)S(=O)(=O)N(CC)CC

Isomeric SMILES

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=CC=C(C=C2)S(=O)(=O)N(CC)CC

InChI

InChI=1S/C30H50N6O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31-29-28(36(37)38)30(33-25-32-29)34-26-20-22-27(23-21-26)41(39,40)35(5-2)6-3/h20-23,25H,4-19,24H2,1-3H3,(H2,31,32,33,34)