(2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(phenylmethyl)butanamide

Systemtic Name: (2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(phenylmethyl)butanamide Openeye Name: (2R)-N-benzyl-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]butanamide CAS Name: (2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(phenylmethyl)butanamide IUPAC Name: (2R)-N-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]butanamide Traditional Name: (2R)-N-benzyl-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)butyramide Formula: C23H32N3O3S+ MolecularWeight: 430.58348

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NCC1=CC=CC=C1)[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CC[C@H](C(=O)NCC1=CC=CC=C1)[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C23H31N3O3S/c1-3-22(23(27)24-18-20-8-5-4-6-9-20)25-14-7-15-26(17-16-25)30(28,29)21-12-10-19(2)11-13-21/h4-6,8-13,22H,3,7,14-18H2,1-2H3,(H,24,27)/p+1/t22-/m1/s1