2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]amino]phenyl]ethanenitrile

Systemtic Name: 2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]amino]phenyl]ethanenitrile Openeye Name: 2-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-anilino]phenyl]acetonitrile CAS Name: 2-[4-[4-(1-azepanylsulfonyl)-2-nitroanilino]phenyl]acetonitrile IUPAC Name: 2-[4-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]phenyl]acetonitrile Traditional Name: 2-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-anilino]phenyl]acetonitrile Formula: C20H22N4O4S MolecularWeight: 414.47808

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)NC3=CC=C(C=C3)CC#N)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)NC3=CC=C(C=C3)CC#N)[N+](=O)[O-]

InChI

InChI=1S/C20H22N4O4S/c21-12-11-16-5-7-17(8-6-16)22-19-10-9-18(15-20(19)24(25)26)29(27,28)23-13-3-1-2-4-14-23/h5-10,15,22H,1-4,11,13-14H2