N-[ethoxy(phenyl)methyl]sulfonyl-2,2-difluoro-3-oxopropanamide

C12H13F2NO5S — CID 87854739

IUPACN-[ethoxy(phenyl)methyl]sulfonyl-2,2-difluoro-3-oxopropanamide
SMILESCCOC(c1ccccc1)S(=O)(=O)NC(=O)C(F)(F)C=O
InChIInChI=1S/C12H13F2NO5S/c1-2-20-10(9-6-4-3-5-7-9)21(18,19)15-11(17)12(13,14)8-16/h3-8,10H,2H2,1H3,(H,15,17)
InChIKeyJMRUQPDAISSBPK-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.00
Rot. Bonds7

About N-[ethoxy(phenyl)methyl]sulfonyl-2,2-difluoro-3-oxopropanamide

N-[ethoxy(phenyl)methyl]sulfonyl-2,2-difluoro-3-oxopropanamide (PubChem CID 87854739) has the molecular formula C12H13F2NO5S and a molecular weight of 321.30 g/mol. Its IUPAC name is N-[ethoxy(phenyl)methyl]sulfonyl-2,2-difluoro-3-oxopropanamide.

Molecular Properties

Compound NameN-[ethoxy(phenyl)methyl]sulfonyl-2,2-difluoro-3-oxopropanamide
PubChem CID87854739
Molecular FormulaC12H13F2NO5S
Molecular Weight321.30 g/mol
Exact Mass321.05
IUPAC NameN-[ethoxy(phenyl)methyl]sulfonyl-2,2-difluoro-3-oxopropanamide
SMILESCCOC(c1ccccc1)S(=O)(=O)NC(=O)C(F)(F)C=O
InChIInChI=1S/C12H13F2NO5S/c1-2-20-10(9-6-4-3-5-7-9)21(18,19)15-11(17)12(13,14)8-16/h3-8,10H,2H2,1H3,(H,15,17)
InChIKeyJMRUQPDAISSBPK-UHFFFAOYSA-N
XLogP1.00
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[ethoxy(phenyl)methyl]sulfonyl-2,2-difluoro-3-oxopropanamide?
The IUPAC name of N-[ethoxy(phenyl)methyl]sulfonyl-2,2-difluoro-3-oxopropanamide (CID 87854739) is N-[ethoxy(phenyl)methyl]sulfonyl-2,2-difluoro-3-oxopropanamide.
What is the SMILES notation for N-[ethoxy(phenyl)methyl]sulfonyl-2,2-difluoro-3-oxopropanamide?
The canonical SMILES for N-[ethoxy(phenyl)methyl]sulfonyl-2,2-difluoro-3-oxopropanamide is CCOC(c1ccccc1)S(=O)(=O)NC(=O)C(F)(F)C=O.
What is the InChIKey of N-[ethoxy(phenyl)methyl]sulfonyl-2,2-difluoro-3-oxopropanamide?
The InChIKey is JMRUQPDAISSBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO5S/c1-2-20-10(9-6-4-3-5-7-9)21(18,19)15-11(17)12(13,14)8-16/h3-8,10H,2H2,1H3,(H,15,17).
What are the key properties of N-[ethoxy(phenyl)methyl]sulfonyl-2,2-difluoro-3-oxopropanamide?
N-[ethoxy(phenyl)methyl]sulfonyl-2,2-difluoro-3-oxopropanamide has a molecular weight of 321.30 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethoxy(phenyl)methyl]sulfonyl-2,2-difluoro-3-oxopropanamide is sourced from PubChem (CID 87854739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).