[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

C18H16ClF2NO6S — CID 2524424

IUPAC[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C18H16ClF2NO6S/c1-22(2)29(25,26)13-7-8-15(19)14(9-13)17(24)27-10-16(23)11-3-5-12(6-4-11)28-18(20)21/h3-9,18H,10H2,1-2H3
InChIKeyFGLJHOHNIDDGFS-UHFFFAOYSA-N
MW447.84 g/mol
LogP3.23
Rot. Bonds8

About [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 2524424) has the molecular formula C18H16ClF2NO6S and a molecular weight of 447.84 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID2524424
Molecular FormulaC18H16ClF2NO6S
Molecular Weight447.84 g/mol
Exact Mass447.04
IUPAC Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C18H16ClF2NO6S/c1-22(2)29(25,26)13-7-8-15(19)14(9-13)17(24)27-10-16(23)11-3-5-12(6-4-11)28-18(20)21/h3-9,18H,10H2,1-2H3
InChIKeyFGLJHOHNIDDGFS-UHFFFAOYSA-N
XLogP3.23
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.84
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2654385
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 31634620
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 30788136
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 30327868
(2-oxo-2-thiophen-2-ylethyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524418
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502558
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976105
2-(4-ethoxyphenoxy)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648928
[2-(4-fluorophenyl)-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975123
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 18075378
(2-benzamido-2-oxoethyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523778
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878774

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 2524424) is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is FGLJHOHNIDDGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2NO6S/c1-22(2)29(25,26)13-7-8-15(19)14(9-13)17(24)27-10-16(23)11-3-5-12(6-4-11)28-18(20)21/h3-9,18H,10H2,1-2H3.
What are the key properties of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 447.84 g/mol, XLogP of 3.23, 8 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] 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2524424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).