1-[3-nitro-4-[(1-propan-2-yl-1,2,3,4-tetrazol-5-yl)sulfanyl]phenyl]sulfonylazepane

Systemtic Name: 1-[3-nitro-4-[(1-propan-2-yl-1,2,3,4-tetrazol-5-yl)sulfanyl]phenyl]sulfonylazepane Openeye Name: 1-[4-(1-isopropyltetrazol-5-yl)sulfanyl-3-nitro-phenyl]sulfonylazepane CAS Name: 1-[3-nitro-4-[(1-propan-2-yl-5-tetrazolyl)thio]phenyl]sulfonylazepane IUPAC Name: 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane Traditional Name: 1-[4-[(1-isopropyltetrazol-5-yl)thio]-3-nitro-phenyl]sulfonylazepane Formula: C16H22N6O4S2 MolecularWeight: 426.51368

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C(=NN=N1)SC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C)N1C(=NN=N1)SC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C16H22N6O4S2/c1-12(2)21-16(17-18-19-21)27-15-8-7-13(11-14(15)22(23)24)28(25,26)20-9-5-3-4-6-10-20/h7-8,11-12H,3-6,9-10H2,1-2H3