1-methyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-phenyl]-1,4-diazepane

Systemtic Name: 1-methyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-phenyl]-1,4-diazepane Openeye Name: 1-methyl-4-[4-[[(3S)-3-methyl-1-piperidyl]sulfonyl]-2-nitro-phenyl]-1,4-diazepane CAS Name: 1-methyl-4-[4-[[(3S)-3-methyl-1-piperidinyl]sulfonyl]-2-nitrophenyl]-1,4-diazepane IUPAC Name: 1-methyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-1,4-diazepane Traditional Name: 1-methyl-4-[4-[(3S)-3-methylpiperidino]sulfonyl-2-nitro-phenyl]-1,4-diazepane Formula: C18H28N4O4S MolecularWeight: 396.50432

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)S(=O)(=O)C2=CC(=C(C=C2)N3CCCN(CC3)C)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)S(=O)(=O)C2=CC(=C(C=C2)N3CCCN(CC3)C)[N+](=O)[O-]

InChI

InChI=1S/C18H28N4O4S/c1-15-5-3-10-21(14-15)27(25,26)16-6-7-17(18(13-16)22(23)24)20-9-4-8-19(2)11-12-20/h6-7,13,15H,3-5,8-12,14H2,1-2H3/t15-/m0/s1