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

C13H15F3N2O4S — CID 89227592

IUPACN-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoroacetamide
SMILESCCS(=O)(=O)c1ccc(NC(C)=O)cc1CNC(=O)C(F)(F)F
InChIInChI=1S/C13H15F3N2O4S/c1-3-23(21,22)11-5-4-10(18-8(2)19)6-9(11)7-17-12(20)13(14,15)16/h4-6H,3,7H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyGDQRBABQLNMOKX-UHFFFAOYSA-N
MW352.33 g/mol
LogP1.62
Rot. Bonds5

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

N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 89227592) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoroacetamide
PubChem CID89227592
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC NameN-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoroacetamide
SMILESCCS(=O)(=O)c1ccc(NC(C)=O)cc1CNC(=O)C(F)(F)F
InChIInChI=1S/C13H15F3N2O4S/c1-3-23(21,22)11-5-4-10(18-8(2)19)6-9(11)7-17-12(20)13(14,15)16/h4-6H,3,7H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyGDQRBABQLNMOKX-UHFFFAOYSA-N
XLogP1.62
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
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-trifluoroacetamide?
The IUPAC name of N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoroacetamide (CID 89227592) is N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoroacetamide is CCS(=O)(=O)c1ccc(NC(C)=O)cc1CNC(=O)C(F)(F)F.
What is the InChIKey of N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is GDQRBABQLNMOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c1-3-23(21,22)11-5-4-10(18-8(2)19)6-9(11)7-17-12(20)13(14,15)16/h4-6H,3,7H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoroacetamide?
N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 352.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 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-trifluoroacetamide is sourced from PubChem (CID 89227592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).