4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid

C16H16N2O8S2 — CID 161079188

IUPAC4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid
SMILESCC(=O)c1ccc(S(N)(=O)=O)cc1.NS(=O)(=O)c1ccc(C(=O)C(=O)O)cc1
InChIInChI=1S/C8H7NO5S.C8H9NO3S/c9-15(13,14)6-3-1-5(2-4-6)7(10)8(11)12;1-6(10)7-2-4-8(5-3-7)13(9,11)12/h1-4H,(H,11,12)(H2,9,13,14);2-5H,1H3,(H2,9,11,12)
InChIKeyUFRKGAWTUYCSRN-UHFFFAOYSA-N
MW428.44 g/mol
LogP0.14
Rot. Bonds5

About 4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid

4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid (PubChem CID 161079188) has the molecular formula C16H16N2O8S2 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid.

Molecular Properties

Compound Name4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid
PubChem CID161079188
Molecular FormulaC16H16N2O8S2
Molecular Weight428.44 g/mol
Exact Mass428.03
IUPAC Name4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid
SMILESCC(=O)c1ccc(S(N)(=O)=O)cc1.NS(=O)(=O)c1ccc(C(=O)C(=O)O)cc1
InChIInChI=1S/C8H7NO5S.C8H9NO3S/c9-15(13,14)6-3-1-5(2-4-6)7(10)8(11)12;1-6(10)7-2-4-8(5-3-7)13(9,11)12/h1-4H,(H,11,12)(H2,9,13,14);2-5H,1H3,(H2,9,11,12)
InChIKeyUFRKGAWTUYCSRN-UHFFFAOYSA-N
XLogP0.14
TPSA191.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid?
The IUPAC name of 4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid (CID 161079188) is 4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid.
What is the SMILES notation for 4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid?
The canonical SMILES for 4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid is CC(=O)c1ccc(S(N)(=O)=O)cc1.NS(=O)(=O)c1ccc(C(=O)C(=O)O)cc1.
What is the InChIKey of 4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid?
The InChIKey is UFRKGAWTUYCSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5S.C8H9NO3S/c9-15(13,14)6-3-1-5(2-4-6)7(10)8(11)12;1-6(10)7-2-4-8(5-3-7)13(9,11)12/h1-4H,(H,11,12)(H2,9,13,14);2-5H,1H3,(H2,9,11,12).
What are the key properties of 4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid?
4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid has a molecular weight of 428.44 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid is sourced from PubChem (CID 161079188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).