1-[3-nitro-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]sulfonylazepane

Systemtic Name: 1-[3-nitro-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]sulfonylazepane Openeye Name: 1-[3-nitro-4-[4-(3-pyridylmethyl)piperazin-1-yl]phenyl]sulfonylazepane CAS Name: 1-[3-nitro-4-[4-(3-pyridinylmethyl)-1-piperazinyl]phenyl]sulfonylazepane IUPAC Name: 1-[3-nitro-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]sulfonylazepane Traditional Name: 1-[3-nitro-4-[4-(3-pyridylmethyl)piperazino]phenyl]sulfonylazepane Formula: C22H29N5O4S MolecularWeight: 459.56176

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCN(CC3)CC4=CN=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCN(CC3)CC4=CN=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H29N5O4S/c28-27(29)22-16-20(32(30,31)26-10-3-1-2-4-11-26)7-8-21(22)25-14-12-24(13-15-25)18-19-6-5-9-23-17-19/h5-9,16-17H,1-4,10-15,18H2