but-2-ynoxybenzene; N-oxidanyl-1-(phenylmethyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carboxamide

Systemtic Name: but-2-ynoxybenzene; N-oxidanyl-1-(phenylmethyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carboxamide Openeye Name: 1-benzyl-4-sulfonyl-1,4-diazepan-4-ium-5-carbohydroxamic acid; but-2-ynoxybenzene CAS Name: but-2-ynoxybenzene; N-hydroxy-1-(phenylmethyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carboxamide IUPAC Name: 1-benzyl-N-hydroxy-4-sulfonyl-1,4-diazepan-4-ium-5-carboxamide; but-2-ynoxybenzene Traditional Name: 1-benzyl-4-sulfonyl-1,4-diazepan-4-ium-5-carbohydroxamic acid; but-2-ynoxybenzene Formula: C23H28N3O5S+ MolecularWeight: 458.55052

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=CC=C1.C1CN(CC[N+](=S(=O)=O)C1C(=O)NO)CC2=CC=CC=C2

Isomeric SMILES

CC#CCOC1=CC=CC=C1.C1CN(CC[N+](=S(=O)=O)C1C(=O)NO)CC2=CC=CC=C2

InChI

InChI=1S/C13H17N3O4S.C10H10O/c17-13(14-18)12-6-7-15(8-9-16(12)21(19)20)10-11-4-2-1-3-5-11;1-2-3-9-11-10-7-5-4-6-8-10/h1-5,12H,6-10H2,(H-,14,17,18);4-8H,9H2,1H3/p+1