4-nitrooxybutyl 2-acetamido-3-(4-sulfamoylphenyl)carbonylsulfanyl-propanoate

Systemtic Name: 4-nitrooxybutyl 2-acetamido-3-(4-sulfamoylphenyl)carbonylsulfanyl-propanoate Openeye Name: 4-nitrooxybutyl 2-acetamido-3-(4-sulfamoylbenzoyl)sulfanyl-propanoate CAS Name: 2-acetamido-3-[[oxo-(4-sulfamoylphenyl)methyl]thio]propanoic acid 4-nitrooxybutyl ester IUPAC Name: 4-nitrooxybutyl 2-acetamido-3-(4-sulfamoylbenzoyl)sulfanylpropanoate Traditional Name: 2-acetamido-3-[(4-sulfamoylbenzoyl)thio]propionic acid 4-nitrooxybutyl ester Formula: C16H21N3O9S2 MolecularWeight: 463.48264

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC(=O)C1=CC=C(C=C1)S(=O)(=O)N)C(=O)OCCCCO[N+](=O)[O-]

Isomeric SMILES

CC(=O)NC(CSC(=O)C1=CC=C(C=C1)S(=O)(=O)N)C(=O)OCCCCO[N+](=O)[O-]

InChI

InChI=1S/C16H21N3O9S2/c1-11(20)18-14(15(21)27-8-2-3-9-28-19(23)24)10-29-16(22)12-4-6-13(7-5-12)30(17,25)26/h4-7,14H,2-3,8-10H2,1H3,(H,18,20)(H2,17,25,26)