2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide

C24H19ClF4N2O5S — CID 11649769

IUPAC2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide
SMILESCNS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C24H19ClF4N2O5S/c1-13-7-18(37(34,35)30-2)4-5-20(13)31-22(32)12-36-21-6-3-16(25)11-19(21)23(33)14-8-15(24(27,28)29)10-17(26)9-14/h3-11,30H,12H2,1-2H3,(H,31,32)
InChIKeyKVJCKKKSJAZIHH-UHFFFAOYSA-N
MW558.94 g/mol
LogP4.96
Rot. Bonds8

About 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide

2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide (PubChem CID 11649769) has the molecular formula C24H19ClF4N2O5S and a molecular weight of 558.94 g/mol. Its IUPAC name is 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide
PubChem CID11649769
Molecular FormulaC24H19ClF4N2O5S
Molecular Weight558.94 g/mol
Exact Mass558.06
IUPAC Name2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide
SMILESCNS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C24H19ClF4N2O5S/c1-13-7-18(37(34,35)30-2)4-5-20(13)31-22(32)12-36-21-6-3-16(25)11-19(21)23(33)14-8-15(24(27,28)29)10-17(26)9-14/h3-11,30H,12H2,1-2H3,(H,31,32)
InChIKeyKVJCKKKSJAZIHH-UHFFFAOYSA-N
XLogP4.96
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.94
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide (CID 11649769) is 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide is CNS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide?
The InChIKey is KVJCKKKSJAZIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF4N2O5S/c1-13-7-18(37(34,35)30-2)4-5-20(13)31-22(32)12-36-21-6-3-16(25)11-19(21)23(33)14-8-15(24(27,28)29)10-17(26)9-14/h3-11,30H,12H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide?
2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide has a molecular weight of 558.94 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 11649769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).