[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C17H15ClF2N2O5S — CID 16528295

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C17H15ClF2N2O5S/c1-22(2)28(25,26)11-5-3-4-10(6-11)21-16(23)9-27-17(24)12-7-14(19)15(20)8-13(12)18/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyLAUZUTIKRRPOIE-UHFFFAOYSA-N
MW432.83 g/mol
LogP2.66
Rot. Bonds6

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 16528295) has the molecular formula C17H15ClF2N2O5S and a molecular weight of 432.83 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID16528295
Molecular FormulaC17H15ClF2N2O5S
Molecular Weight432.83 g/mol
Exact Mass432.04
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C17H15ClF2N2O5S/c1-22(2)28(25,26)11-5-3-4-10(6-11)21-16(23)9-27-17(24)12-7-14(19)15(20)8-13(12)18/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyLAUZUTIKRRPOIE-UHFFFAOYSA-N
XLogP2.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.83
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2522745
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 26178371
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523899
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8906032
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790208
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 27998324
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2,5-dichlorobenzoate
CID 7723007
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-chloro-2-fluorobenzoate
CID 8620088
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524372
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 5004260
2-(3,5-dichlorophenoxy)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 7848506
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565957

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 16528295) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is LAUZUTIKRRPOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N2O5S/c1-22(2)28(25,26)11-5-3-4-10(6-11)21-16(23)9-27-17(24)12-7-14(19)15(20)8-13(12)18/h3-8H,9H2,1-2H3,(H,21,23).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 432.83 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 16528295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).