N-(2-methylpropyl)-4-[[3-(phenylmethyl)-1,3-diazinan-3-ium-1-yl]sulfonyl]benzenesulfonamide

Systemtic Name: N-(2-methylpropyl)-4-[[3-(phenylmethyl)-1,3-diazinan-3-ium-1-yl]sulfonyl]benzenesulfonamide Openeye Name: 4-(3-benzylhexahydropyrimidin-3-ium-1-yl)sulfonyl-N-isobutyl-benzenesulfonamide CAS Name: N-(2-methylpropyl)-4-[[3-(phenylmethyl)-1,3-diazinan-3-ium-1-yl]sulfonyl]benzenesulfonamide IUPAC Name: 4-[(3-benzyl-1,3-diazinan-3-ium-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide Traditional Name: 4-(3-benzylhexahydropyrimidin-3-ium-1-yl)sulfonyl-N-isobutyl-benzenesulfonamide Formula: C21H30N3O4S2+ MolecularWeight: 452.6106

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CNS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](C2)CC3=CC=CC=C3

Isomeric SMILES

CC(C)CNS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](C2)CC3=CC=CC=C3

InChI

InChI=1S/C21H29N3O4S2/c1-18(2)15-22-29(25,26)20-9-11-21(12-10-20)30(27,28)24-14-6-13-23(17-24)16-19-7-4-3-5-8-19/h3-5,7-12,18,22H,6,13-17H2,1-2H3/p+1