N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide

C19H19ClF3NO4S — CID 155544180

IUPACN-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESCC(C)(C(=O)NCCOc1ccccc1Cl)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19ClF3NO4S/c1-18(2,17(25)24-11-12-28-16-6-4-3-5-15(16)20)29(26,27)14-9-7-13(8-10-14)19(21,22)23/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyDVHTXYKMDMEOID-UHFFFAOYSA-N
MW449.88 g/mol
LogP4.11
Rot. Bonds7

About N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide

N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide (PubChem CID 155544180) has the molecular formula C19H19ClF3NO4S and a molecular weight of 449.88 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
PubChem CID155544180
Molecular FormulaC19H19ClF3NO4S
Molecular Weight449.88 g/mol
Exact Mass449.07
IUPAC NameN-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESCC(C)(C(=O)NCCOc1ccccc1Cl)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19ClF3NO4S/c1-18(2,17(25)24-11-12-28-16-6-4-3-5-15(16)20)29(26,27)14-9-7-13(8-10-14)19(21,22)23/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyDVHTXYKMDMEOID-UHFFFAOYSA-N
XLogP4.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.88
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propan-1-amine
CID 144096985
N-[2-(2-chloro-5-fluorophenoxy)ethyl]-2-(2-methylsulfonylphenyl)ethanamine
CID 144096995
2-methyl-N-(2-phenoxyethyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 53257306
N-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 9171522
N-[2-(4-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 155518764
2-(benzenesulfonyl)-N-[2-(2-chlorophenoxy)ethyl]-2-methylpropanamide
CID 155544182
2-(benzenesulfonyl)-N-[2-(4-chlorophenoxy)ethyl]-2-methylpropanamide
CID 155561619
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(2-phenoxyethyl)acetamide
CID 45891833
2-(2-chloro-5-fluorophenoxy)-N-[(2-methylsulfonylphenyl)methyl]ethanamine
CID 49832187
2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide
CID 54116908
2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-N-ethylbutanamide
CID 54537562
N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide
CID 70820465

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide (CID 155544180) is N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide.
What is the SMILES notation for N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The canonical SMILES for N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide is CC(C)(C(=O)NCCOc1ccccc1Cl)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The InChIKey is DVHTXYKMDMEOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO4S/c1-18(2,17(25)24-11-12-28-16-6-4-3-5-15(16)20)29(26,27)14-9-7-13(8-10-14)19(21,22)23/h3-10H,11-12H2,1-2H3,(H,24,25).
What are the key properties of N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide has a molecular weight of 449.88 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide is sourced from PubChem (CID 155544180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).