[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate

C19H20ClFN2O5S — CID 2505971

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C19H20ClFN2O5S/c1-3-23(4-2)29(26,27)15-7-5-6-13(10-15)19(25)28-12-18(24)22-14-8-9-17(21)16(20)11-14/h5-11H,3-4,12H2,1-2H3,(H,22,24)
InChIKeyAKTBUZJZTCJTFR-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.31
Rot. Bonds8

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (PubChem CID 2505971) has the molecular formula C19H20ClFN2O5S and a molecular weight of 442.90 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
PubChem CID2505971
Molecular FormulaC19H20ClFN2O5S
Molecular Weight442.90 g/mol
Exact Mass442.08
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C19H20ClFN2O5S/c1-3-23(4-2)29(26,27)15-7-5-6-13(10-15)19(25)28-12-18(24)22-14-8-9-17(21)16(20)11-14/h5-11H,3-4,12H2,1-2H3,(H,22,24)
InChIKeyAKTBUZJZTCJTFR-UHFFFAOYSA-N
XLogP3.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55316038
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 7044367
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55377310
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2506002
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505659
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536329
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7777321
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510805
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535032
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2488667
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607600

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (CID 2505971) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is AKTBUZJZTCJTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O5S/c1-3-23(4-2)29(26,27)15-7-5-6-13(10-15)19(25)28-12-18(24)22-14-8-9-17(21)16(20)11-14/h5-11H,3-4,12H2,1-2H3,(H,22,24).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 442.90 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2505971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).