N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide

C14H17F3N2O4S — CID 89227683

IUPACN-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCCS(=O)(=O)c1ccc(NC(C)=O)cc1CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C14H17F3N2O4S/c1-4-24(22,23)12-6-5-11(18-9(2)20)7-10(12)8-19(3)13(21)14(15,16)17/h5-7H,4,8H2,1-3H3,(H,18,20)
InChIKeyZVVOGOZIRHMLRR-UHFFFAOYSA-N
MW366.36 g/mol
LogP1.96
Rot. Bonds5

About N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide

N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 89227683) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID89227683
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC NameN-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCCS(=O)(=O)c1ccc(NC(C)=O)cc1CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C14H17F3N2O4S/c1-4-24(22,23)12-6-5-11(18-9(2)20)7-10(12)8-19(3)13(21)14(15,16)17/h5-7H,4,8H2,1-3H3,(H,18,20)
InChIKeyZVVOGOZIRHMLRR-UHFFFAOYSA-N
XLogP1.96
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide (CID 89227683) is N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide is CCS(=O)(=O)c1ccc(NC(C)=O)cc1CN(C)C(=O)C(F)(F)F.
What is the InChIKey of N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is ZVVOGOZIRHMLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-4-24(22,23)12-6-5-11(18-9(2)20)7-10(12)8-19(3)13(21)14(15,16)17/h5-7H,4,8H2,1-3H3,(H,18,20).
What are the key properties of N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide?
N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 366.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 89227683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).