4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid

C16H11Cl2NO6S — CID 510781

IUPAC4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H11Cl2NO6S/c17-10-4-5-15(12(18)7-10)26(24,25)19-11-3-1-2-9(6-11)13(20)8-14(21)16(22)23/h1-7,19H,8H2,(H,22,23)
InChIKeyNHLODJOXAIJKKD-UHFFFAOYSA-N
MW416.24 g/mol
LogP3.02
Rot. Bonds7

About 4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid

4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid (PubChem CID 510781) has the molecular formula C16H11Cl2NO6S and a molecular weight of 416.24 g/mol. Its IUPAC name is 4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid
PubChem CID510781
Molecular FormulaC16H11Cl2NO6S
Molecular Weight416.24 g/mol
Exact Mass414.97
IUPAC Name4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H11Cl2NO6S/c17-10-4-5-15(12(18)7-10)26(24,25)19-11-3-1-2-9(6-11)13(20)8-14(21)16(22)23/h1-7,19H,8H2,(H,22,23)
InChIKeyNHLODJOXAIJKKD-UHFFFAOYSA-N
XLogP3.02
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid
CID 510778
N-(3-benzoylphenyl)-2,4-dichlorobenzenesulfonamide
CID 90665331
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
3-[(2,4,6-trichlorophenyl)sulfonylamino]benzoic acid
CID 75414770
3-[(2-amino-5-chlorophenyl)sulfonylamino]benzamide
CID 61107535
3-[(2,5-dichlorophenyl)sulfonylamino]-N-ethyl-N-methylbenzamide
CID 134057882
3-[(2-chloro-4-methylphenyl)sulfonylamino]-N,N-dimethylbenzamide
CID 24629332
4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688791
3-[(5-chloro-2-ethoxyphenyl)sulfonylamino]benzoic acid
CID 15943963
3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N,N-diethylbenzamide
CID 134040441
3-[(2,5-dichlorophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 2079648
N-(4-carbamoylphenyl)-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide
CID 24640884

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid (CID 510781) is 4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid?
The InChIKey is NHLODJOXAIJKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO6S/c17-10-4-5-15(12(18)7-10)26(24,25)19-11-3-1-2-9(6-11)13(20)8-14(21)16(22)23/h1-7,19H,8H2,(H,22,23).
What are the key properties of 4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid?
4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid has a molecular weight of 416.24 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 510781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).