2-[4-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanoyl]piperazin-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanoyl]piperazin-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[2-[(3S)-3-methyl-1-piperidin-1-iumyl]-1-oxoethyl]-1-piperazinyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]piperazino]sulfonylbenzonitrile Formula: C19H27N4O3S+ MolecularWeight: 391.50768

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[NH+](C1)CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N

Isomeric SMILES

C[C@H]1CCC[NH+](C1)CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N

InChI

InChI=1S/C19H26N4O3S/c1-16-5-4-8-21(14-16)15-19(24)22-9-11-23(12-10-22)27(25,26)18-7-3-2-6-17(18)13-20/h2-3,6-7,16H,4-5,8-12,14-15H2,1H3/p+1/t16-/m0/s1