(2S)-4-(phenylsulfonyl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

Systemtic Name: (2S)-4-(phenylsulfonyl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide Openeye Name: (2S)-4-(benzenesulfonyl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide CAS Name: (2S)-4-(benzenesulfonyl)-N-[3-(1-pyrrolidin-1-iumyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide IUPAC Name: (2S)-4-(benzenesulfonyl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide Traditional Name: (2S)-4-besyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide Formula: C22H28N3O4S+ MolecularWeight: 430.54042

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CCCNC(=O)C2CN(C3=CC=CC=C3O2)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

C1CC[NH+](C1)CCCNC(=O)[C@@H]2CN(C3=CC=CC=C3O2)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C22H27N3O4S/c26-22(23-13-8-16-24-14-6-7-15-24)21-17-25(19-11-4-5-12-20(19)29-21)30(27,28)18-9-2-1-3-10-18/h1-5,9-12,21H,6-8,13-17H2,(H,23,26)/p+1/t21-/m0/s1