[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate

C21H18ClFN2O6S — CID 2094813

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1
InChIInChI=1S/C21H18ClFN2O6S/c1-25(15-6-4-14(23)5-7-15)32(28,29)17-8-9-19(22)18(11-17)21(27)31-13-20(26)24-12-16-3-2-10-30-16/h2-11H,12-13H2,1H3,(H,24,26)
InChIKeyZMEZUQGBNVVHJV-UHFFFAOYSA-N
MW480.90 g/mol
LogP3.37
Rot. Bonds8

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (PubChem CID 2094813) has the molecular formula C21H18ClFN2O6S and a molecular weight of 480.90 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
PubChem CID2094813
Molecular FormulaC21H18ClFN2O6S
Molecular Weight480.90 g/mol
Exact Mass480.06
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1
InChIInChI=1S/C21H18ClFN2O6S/c1-25(15-6-4-14(23)5-7-15)32(28,29)17-8-9-19(22)18(11-17)21(27)31-13-20(26)24-12-16-3-2-10-30-16/h2-11H,12-13H2,1H3,(H,24,26)
InChIKeyZMEZUQGBNVVHJV-UHFFFAOYSA-N
XLogP3.37
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2097465
2-chloro-N-(furan-2-ylmethyl)-5-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2565072
N-(furan-2-ylmethyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 2704666
2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(furan-2-ylmethyl)benzamide
CID 3271562
4-[ethyl(phenyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide
CID 3314293
(1-Anilino-1-oxopropan-2-yl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 4791564
3-chloro-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 5206502
3-[(4-Phenyl-1-piperazinyl)sulfonyl]benzoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester
CID 2999387
4-fluoro-3-(furan-2-ylmethylsulfamoyl)-N-(3-methylphenyl)benzamide
CID 3435304
2-chloro-N-(2-furylmethyl)-5-(4-morpholinylsulfonyl)benzamide
CID 1107138
4-chloro-3-(furan-2-ylmethylsulfamoyl)-N-(2-methoxyphenyl)benzamide
CID 2087030
[2-(2-Methoxyanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2115978

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (CID 2094813) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The InChIKey is ZMEZUQGBNVVHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O6S/c1-25(15-6-4-14(23)5-7-15)32(28,29)17-8-9-19(22)18(11-17)21(27)31-13-20(26)24-12-16-3-2-10-30-16/h2-11H,12-13H2,1H3,(H,24,26).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate has a molecular weight of 480.90 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2094813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).