7-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-nitro-1H-quinazolin-4-one

Systemtic Name: 7-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-nitro-1H-quinazolin-4-one Openeye Name: 6-nitro-7-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]-1H-quinazolin-4-one CAS Name: 7-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-nitro-1H-quinazolin-4-one IUPAC Name: 7-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-nitro-1H-quinazolin-4-one Traditional Name: 6-nitro-7-(4-tosyl-1,4-diazepan-1-yl)-1H-quinazolin-4-one Formula: C20H21N5O5S MolecularWeight: 443.47624

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=C(C=C4C(=C3)NC=NC4=O)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=C(C=C4C(=C3)NC=NC4=O)[N+](=O)[O-]

InChI

InChI=1S/C20H21N5O5S/c1-14-3-5-15(6-4-14)31(29,30)24-8-2-7-23(9-10-24)18-12-17-16(11-19(18)25(27)28)20(26)22-13-21-17/h3-6,11-13H,2,7-10H2,1H3,(H,21,22,26)