[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

C20H21F2NO6S — CID 2401402

IUPAC[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C20H21F2NO6S/c1-3-23(4-2)30(26,27)17-11-7-15(8-12-17)19(25)28-13-18(24)14-5-9-16(10-6-14)29-20(21)22/h5-12,20H,3-4,13H2,1-2H3
InChIKeyGKTCQRKKEZBUIC-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.36
Rot. Bonds10

About [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 2401402) has the molecular formula C20H21F2NO6S and a molecular weight of 441.45 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
PubChem CID2401402
Molecular FormulaC20H21F2NO6S
Molecular Weight441.45 g/mol
Exact Mass441.11
IUPAC Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C20H21F2NO6S/c1-3-23(4-2)30(26,27)17-11-7-15(8-12-17)19(25)28-13-18(24)14-5-9-16(10-6-14)29-20(21)22/h5-12,20H,3-4,13H2,1-2H3
InChIKeyGKTCQRKKEZBUIC-UHFFFAOYSA-N
XLogP3.36
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (CID 2401402) is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is GKTCQRKKEZBUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO6S/c1-3-23(4-2)30(26,27)17-11-7-15(8-12-17)19(25)28-13-18(24)14-5-9-16(10-6-14)29-20(21)22/h5-12,20H,3-4,13H2,1-2H3.
What are the key properties of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 441.45 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2401402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).