2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

C23H20ClF3N2O4S — CID 30128970

IUPAC2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H20ClF3N2O4S/c1-34(31,32)29(14-16-5-3-2-4-6-16)18-8-10-19(11-9-18)33-15-22(30)28-17-7-12-21(24)20(13-17)23(25,26)27/h2-13H,14-15H2,1H3,(H,28,30)
InChIKeyHFQKZZQGWAMDDB-UHFFFAOYSA-N
MW512.94 g/mol
LogP5.34
Rot. Bonds8

About 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 30128970) has the molecular formula C23H20ClF3N2O4S and a molecular weight of 512.94 g/mol. Its IUPAC name is 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID30128970
Molecular FormulaC23H20ClF3N2O4S
Molecular Weight512.94 g/mol
Exact Mass512.08
IUPAC Name2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H20ClF3N2O4S/c1-34(31,32)29(14-16-5-3-2-4-6-16)18-8-10-19(11-9-18)33-15-22(30)28-17-7-12-21(24)20(13-17)23(25,26)27/h2-13H,14-15H2,1H3,(H,28,30)
InChIKeyHFQKZZQGWAMDDB-UHFFFAOYSA-N
XLogP5.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.94
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 43888572
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 30128483
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30129669
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 99961243
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(2,5-dichlorophenyl)acetamide
CID 30128942
2-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 30129863
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-bromophenyl)acetamide
CID 30128918
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 99961161
N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30129821
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 99960904
2-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(4-fluorophenyl)acetamide
CID 30129813
N-(3-chloro-4-methoxyphenyl)-2-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30129893

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 30128970) is 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HFQKZZQGWAMDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O4S/c1-34(31,32)29(14-16-5-3-2-4-6-16)18-8-10-19(11-9-18)33-15-22(30)28-17-7-12-21(24)20(13-17)23(25,26)27/h2-13H,14-15H2,1H3,(H,28,30).
What are the key properties of 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 512.94 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 30128970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).