2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)ethanamide

Systemtic Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)ethanamide Openeye Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide CAS Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-pyrrolidin-1-iumyl]-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamide IUPAC Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide Traditional Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(4-pyrrolidinosulfonylphenyl)acetamide Formula: C25H32N3O5S+ MolecularWeight: 486.60368

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C[NH+]3CCCC3C4=CC5=C(C=C4)OCCCO5

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C[NH+]3CCC[C@H]3C4=CC5=C(C=C4)OCCCO5

InChI

InChI=1S/C25H31N3O5S/c29-25(26-20-7-9-21(10-8-20)34(30,31)28-13-1-2-14-28)18-27-12-3-5-22(27)19-6-11-23-24(17-19)33-16-4-15-32-23/h6-11,17,22H,1-5,12-16,18H2,(H,26,29)/p+1/t22-/m0/s1