N-[3,5-bis(chloranyl)phenyl]methanamide; but-2-ynoxybenzene; 4-oxidanyl-1-sulfonyl-piperazin-1-ium-2-carboxamide

Systemtic Name: N-[3,5-bis(chloranyl)phenyl]methanamide; but-2-ynoxybenzene; 4-oxidanyl-1-sulfonyl-piperazin-1-ium-2-carboxamide Openeye Name: but-2-ynoxybenzene; N-(3,5-dichlorophenyl)formamide; 4-hydroxy-1-sulfonyl-piperazin-1-ium-2-carboxamide CAS Name: but-2-ynoxybenzene; N-(3,5-dichlorophenyl)formamide; 4-hydroxy-1-sulfonyl-2-piperazin-1-iumcarboxamide IUPAC Name: but-2-ynoxybenzene; N-(3,5-dichlorophenyl)formamide; 4-hydroxy-1-sulfonylpiperazin-1-ium-2-carboxamide Traditional Name: but-2-ynoxybenzene; N-(3,5-dichlorophenyl)formamide; 4-hydroxy-1-sulfonyl-piperazin-1-ium-2-carboxamide Formula: C22H25Cl2N4O6S+ MolecularWeight: 544.4281

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=CC=C1.C1C[N+](=S(=O)=O)C(CN1O)C(=O)N.C1=C(C=C(C=C1Cl)Cl)NC=O

Isomeric SMILES

CC#CCOC1=CC=CC=C1.C1C[N+](=S(=O)=O)C(CN1O)C(=O)N.C1=C(C=C(C=C1Cl)Cl)NC=O

InChI

InChI=1S/C10H10O.C7H5Cl2NO.C5H9N3O4S/c1-2-3-9-11-10-7-5-4-6-8-10;8-5-1-6(9)3-7(2-5)10-4-11;6-5(9)4-3-7(10)1-2-8(4)13(11)12/h4-8H,9H2,1H3;1-4H,(H,10,11);4,10H,1-3H2,(H-,6,9)/p+1