2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide

C19H17ClF3NO4S — CID 54035236

IUPAC2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide
SMILESCC=C(Oc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)cc1C)C(=O)NC
InChIInChI=1S/C19H17ClF3NO4S/c1-4-15(18(25)24-3)28-16-7-6-13(9-11(16)2)29(26,27)17-8-5-12(10-14(17)20)19(21,22)23/h4-10H,1-3H3,(H,24,25)
InChIKeyLILRNNMHVNWZFQ-UHFFFAOYSA-N
MW447.86 g/mol
LogP4.53
Rot. Bonds5

About 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide

2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide (PubChem CID 54035236) has the molecular formula C19H17ClF3NO4S and a molecular weight of 447.86 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide
PubChem CID54035236
Molecular FormulaC19H17ClF3NO4S
Molecular Weight447.86 g/mol
Exact Mass447.05
IUPAC Name2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide
SMILESCC=C(Oc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)cc1C)C(=O)NC
InChIInChI=1S/C19H17ClF3NO4S/c1-4-15(18(25)24-3)28-16-7-6-13(9-11(16)2)29(26,27)17-8-5-12(10-14(17)20)19(21,22)23/h4-10H,1-3H3,(H,24,25)
InChIKeyLILRNNMHVNWZFQ-UHFFFAOYSA-N
XLogP4.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide (CID 54035236) is 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide is CC=C(Oc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)cc1C)C(=O)NC.
What is the InChIKey of 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide?
The InChIKey is LILRNNMHVNWZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO4S/c1-4-15(18(25)24-3)28-16-7-6-13(9-11(16)2)29(26,27)17-8-5-12(10-14(17)20)19(21,22)23/h4-10H,1-3H3,(H,24,25).
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide?
2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide has a molecular weight of 447.86 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylphenoxy]-N-methylbut-2-enamide is sourced from PubChem (CID 54035236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).