2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid

C16H10Cl3NO6S — CID 510778

IUPAC2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C16H10Cl3NO6S/c17-9-5-11(18)15(12(19)6-9)27(25,26)20-10-3-1-2-8(4-10)13(21)7-14(22)16(23)24/h1-6,20H,7H2,(H,23,24)
InChIKeyQCGWMEJOBPNXMP-UHFFFAOYSA-N
MW450.68 g/mol
LogP3.67
Rot. Bonds7

About 2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid

2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid (PubChem CID 510778) has the molecular formula C16H10Cl3NO6S and a molecular weight of 450.68 g/mol. Its IUPAC name is 2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid
PubChem CID510778
Molecular FormulaC16H10Cl3NO6S
Molecular Weight450.68 g/mol
Exact Mass448.93
IUPAC Name2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C16H10Cl3NO6S/c17-9-5-11(18)15(12(19)6-9)27(25,26)20-10-3-1-2-8(4-10)13(21)7-14(22)16(23)24/h1-6,20H,7H2,(H,23,24)
InChIKeyQCGWMEJOBPNXMP-UHFFFAOYSA-N
XLogP3.67
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.68
LogP ≤ 53.67
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

4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid
CID 510781
3-[(2,4,6-trichlorophenyl)sulfonylamino]benzoic acid
CID 75414770
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
3-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 2234493
N-(3-benzoylphenyl)-2,4-dichlorobenzenesulfonamide
CID 90665331
2,4,6-trichloro-N-[4-(hydroxymethyl)phenyl]benzenesulfonamide
CID 64794514
N-(2-benzamidoethyl)-3-[(3,4-dichlorophenyl)sulfonylamino]benzamide
CID 24659997
4-amino-N-(3-bromophenyl)-2,6-dichlorobenzenesulfonamide
CID 43257573
N-(3-acetylphenyl)-3,4-dichlorobenzenesulfonamide
CID 3702970
N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]benzamide
CID 1216913
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
3-(benzenesulfonamido)-N-(3-chlorophenyl)benzamide
CID 7541939

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid (CID 510778) is 2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid is O=C(O)C(=O)CC(=O)c1cccc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of 2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid?
The InChIKey is QCGWMEJOBPNXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3NO6S/c17-9-5-11(18)15(12(19)6-9)27(25,26)20-10-3-1-2-8(4-10)13(21)7-14(22)16(23)24/h1-6,20H,7H2,(H,23,24).
What are the key properties of 2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid?
2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid has a molecular weight of 450.68 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid is sourced from PubChem (CID 510778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).