N-(1-cyanocycloheptyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(1-cyanocycloheptyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]ethanamide Openeye Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(1-cyanocycloheptyl)acetamide CAS Name: N-(1-cyanocycloheptyl)-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]acetamide IUPAC Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(1-cyanocycloheptyl)acetamide Traditional Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(1-cyanocycloheptyl)acetamide Formula: C21H31N4O3S+ MolecularWeight: 419.56084

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CC1)(C#N)NC(=O)C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

C1CCCC(CC1)(C#N)NC(=O)C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C21H30N4O3S/c22-18-21(10-6-1-2-7-11-21)23-20(26)16-24-12-14-25(15-13-24)29(27,28)17-19-8-4-3-5-9-19/h3-5,8-9H,1-2,6-7,10-17H2,(H,23,26)/p+1