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

C20H16ClFN2O6S — CID 2118591

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H16ClFN2O6S/c21-17-10-14(5-8-18(17)22)24-19(25)12-30-20(26)13-3-6-16(7-4-13)31(27,28)23-11-15-2-1-9-29-15/h1-10,23H,11-12H2,(H,24,25)
InChIKeyKRCBETUSJCFZDA-UHFFFAOYSA-N
MW466.87 g/mol
LogP3.35
Rot. Bonds8

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

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate (PubChem CID 2118591) has the molecular formula C20H16ClFN2O6S and a molecular weight of 466.87 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
PubChem CID2118591
Molecular FormulaC20H16ClFN2O6S
Molecular Weight466.87 g/mol
Exact Mass466.04
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H16ClFN2O6S/c21-17-10-14(5-8-18(17)22)24-19(25)12-30-20(26)13-3-6-16(7-4-13)31(27,28)23-11-15-2-1-9-29-15/h1-10,23H,11-12H2,(H,24,25)
InChIKeyKRCBETUSJCFZDA-UHFFFAOYSA-N
XLogP3.35
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.87
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2550017
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 16526843
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 16526906
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2409383
2-(2,4-dichlorophenoxy)-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 17105937
N-(3,4-difluorophenyl)-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 9165761
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2418521
2-oxopropyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3292841
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
N-(4-chlorophenyl)-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 2687824
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
2-(4-chlorophenoxy)ethyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3441171

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate (CID 2118591) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is KRCBETUSJCFZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O6S/c21-17-10-14(5-8-18(17)22)24-19(25)12-30-20(26)13-3-6-16(7-4-13)31(27,28)23-11-15-2-1-9-29-15/h1-10,23H,11-12H2,(H,24,25).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 466.87 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 2118591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).