[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate

C20H19F3N2O7S — CID 16512472

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C20H19F3N2O7S/c1-3-25(4-2)33(28,29)13-6-7-15(21)14(10-13)19(27)30-11-18(26)24-12-5-8-16-17(9-12)32-20(22,23)31-16/h5-10H,3-4,11H2,1-2H3,(H,24,26)
InChIKeyIBEFZNSNBZEPFB-UHFFFAOYSA-N
MW488.44 g/mol
LogP2.97
Rot. Bonds8

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 16512472) has the molecular formula C20H19F3N2O7S and a molecular weight of 488.44 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID16512472
Molecular FormulaC20H19F3N2O7S
Molecular Weight488.44 g/mol
Exact Mass488.09
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C20H19F3N2O7S/c1-3-25(4-2)33(28,29)13-6-7-15(21)14(10-13)19(27)30-11-18(26)24-12-5-8-16-17(9-12)32-20(22,23)31-16/h5-10H,3-4,11H2,1-2H3,(H,24,26)
InChIKeyIBEFZNSNBZEPFB-UHFFFAOYSA-N
XLogP2.97
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate with MolForge

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Related Compounds

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512532
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510257
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484674
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2488667
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8625969
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512419
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoro-5-sulfamoylbenzamide
CID 47013774
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512525
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512481
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2465525
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 7224284

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 16512472) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is IBEFZNSNBZEPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O7S/c1-3-25(4-2)33(28,29)13-6-7-15(21)14(10-13)19(27)30-11-18(26)24-12-5-8-16-17(9-12)32-20(22,23)31-16/h5-10H,3-4,11H2,1-2H3,(H,24,26).
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 488.44 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 16512472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).