N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanamide

Systemtic Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanamide Openeye Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide CAS Name: N-[4-(1-azepanylsulfonyl)phenyl]-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide Traditional Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]acetamide Formula: C22H31N6O3S+ MolecularWeight: 459.58494

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C[NH+]3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C22H30N6O3S/c29-21(18-26-14-16-27(17-15-26)22-23-10-5-11-24-22)25-19-6-8-20(9-7-19)32(30,31)28-12-3-1-2-4-13-28/h5-11H,1-4,12-18H2,(H,25,29)/p+1