[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate

C20H21F3N2O5S2 — CID 16512532

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C20H21F3N2O5S2/c1-3-25(4-2)32(28,29)15-9-10-17(21)16(11-15)19(27)30-12-18(26)24-13-5-7-14(8-6-13)31-20(22)23/h5-11,20H,3-4,12H2,1-2H3,(H,24,26)
InChIKeyNGNHCOZLEGAHCN-UHFFFAOYSA-N
MW490.53 g/mol
LogP3.97
Rot. Bonds10

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 16512532) has the molecular formula C20H21F3N2O5S2 and a molecular weight of 490.53 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID16512532
Molecular FormulaC20H21F3N2O5S2
Molecular Weight490.53 g/mol
Exact Mass490.08
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C20H21F3N2O5S2/c1-3-25(4-2)32(28,29)15-9-10-17(21)16(11-15)19(27)30-12-18(26)24-13-5-7-14(8-6-13)31-20(22)23/h5-11,20H,3-4,12H2,1-2H3,(H,24,26)
InChIKeyNGNHCOZLEGAHCN-UHFFFAOYSA-N
XLogP3.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512472
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510257
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2488667
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518454
[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
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519907
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2465525
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510318
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512481
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
CID 2624031
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7662678

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 16512532) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)c1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is NGNHCOZLEGAHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5S2/c1-3-25(4-2)32(28,29)15-9-10-17(21)16(11-15)19(27)30-12-18(26)24-13-5-7-14(8-6-13)31-20(22)23/h5-11,20H,3-4,12H2,1-2H3,(H,24,26).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 490.53 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 16512532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).