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

C17H16ClF2NO5S — CID 2408888

IUPAC[5-chloro-2-(difluoromethoxy)phenyl]methyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCc2cc(Cl)ccc2OC(F)F)cc1
InChIInChI=1S/C17H16ClF2NO5S/c1-21(2)27(23,24)14-6-3-11(4-7-14)16(22)25-10-12-9-13(18)5-8-15(12)26-17(19)20/h3-9,17H,10H2,1-2H3
InChIKeyGJBYEEDAXLWQRD-UHFFFAOYSA-N
MW419.83 g/mol
LogP3.55
Rot. Bonds7

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

[5-chloro-2-(difluoromethoxy)phenyl]methyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 2408888) has the molecular formula C17H16ClF2NO5S and a molecular weight of 419.83 g/mol. Its IUPAC name is [5-chloro-2-(difluoromethoxy)phenyl]methyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[5-chloro-2-(difluoromethoxy)phenyl]methyl 4-(dimethylsulfamoyl)benzoate
PubChem CID2408888
Molecular FormulaC17H16ClF2NO5S
Molecular Weight419.83 g/mol
Exact Mass419.04
IUPAC Name[5-chloro-2-(difluoromethoxy)phenyl]methyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCc2cc(Cl)ccc2OC(F)F)cc1
InChIInChI=1S/C17H16ClF2NO5S/c1-21(2)27(23,24)14-6-3-11(4-7-14)16(22)25-10-12-9-13(18)5-8-15(12)26-17(19)20/h3-9,17H,10H2,1-2H3
InChIKeyGJBYEEDAXLWQRD-UHFFFAOYSA-N
XLogP3.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(difluoromethoxy)phenyl]methyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [5-chloro-2-(difluoromethoxy)phenyl]methyl 4-(dimethylsulfamoyl)benzoate (CID 2408888) is [5-chloro-2-(difluoromethoxy)phenyl]methyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [5-chloro-2-(difluoromethoxy)phenyl]methyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [5-chloro-2-(difluoromethoxy)phenyl]methyl 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCc2cc(Cl)ccc2OC(F)F)cc1.
What is the InChIKey of [5-chloro-2-(difluoromethoxy)phenyl]methyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is GJBYEEDAXLWQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2NO5S/c1-21(2)27(23,24)14-6-3-11(4-7-14)16(22)25-10-12-9-13(18)5-8-15(12)26-17(19)20/h3-9,17H,10H2,1-2H3.
What are the key properties of [5-chloro-2-(difluoromethoxy)phenyl]methyl 4-(dimethylsulfamoyl)benzoate?
[5-chloro-2-(difluoromethoxy)phenyl]methyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 419.83 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(difluoromethoxy)phenyl]methyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2408888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).