2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(phenylmethyl)-N-propan-2-yl-ethanamide

Systemtic Name: 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(phenylmethyl)-N-propan-2-yl-ethanamide Openeye Name: N-benzyl-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-isopropyl-acetamide CAS Name: 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(phenylmethyl)-N-propan-2-ylacetamide IUPAC Name: N-benzyl-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-propan-2-ylacetamide Traditional Name: N-benzyl-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-isopropyl-acetamide Formula: C23H31FN3O3S+ MolecularWeight: 448.573943

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N(CC1=CC=CC=C1)C(=O)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

Isomeric SMILES

CC(C)N(CC1=CC=CC=C1)C(=O)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C23H30FN3O3S/c1-19(2)27(17-20-7-4-3-5-8-20)23(28)18-25-13-6-14-26(16-15-25)31(29,30)22-11-9-21(24)10-12-22/h3-5,7-12,19H,6,13-18H2,1-2H3/p+1