2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid

C13H15F2NO4S — CID 104569362

IUPAC2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(NC(=O)CSCC(=O)O)c1ccccc1OC(F)F
InChIInChI=1S/C13H15F2NO4S/c1-8(16-11(17)6-21-7-12(18)19)9-4-2-3-5-10(9)20-13(14)15/h2-5,8,13H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyUWBLMOFPYWFMGY-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.28
Rot. Bonds8

About 2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569362) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569362
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(NC(=O)CSCC(=O)O)c1ccccc1OC(F)F
InChIInChI=1S/C13H15F2NO4S/c1-8(16-11(17)6-21-7-12(18)19)9-4-2-3-5-10(9)20-13(14)15/h2-5,8,13H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyUWBLMOFPYWFMGY-UHFFFAOYSA-N
XLogP2.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119716606
3-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-phenylpropanamide;hydrochloride
CID 119949678
2-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]propanamide
CID 43709973
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methoxypropanamide
CID 112685807
N-[1-[2-(difluoromethoxy)phenyl]ethyl]furan-3-carboxamide
CID 42953720
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119716596
2-[(2-fluorophenyl)methylsulfanyl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 133255559
2-[(2S)-2-hydroxy-2-phenylethyl]sulfanyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 52769842
2-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-ethylbutanamide
CID 79813978
4-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 80543450
(2S)-2-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]butanamide;hydrochloride
CID 119285586
2-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpropanamide;hydrochloride
CID 119285570

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid (CID 104569362) is 2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid is CC(NC(=O)CSCC(=O)O)c1ccccc1OC(F)F.
What is the InChIKey of 2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is UWBLMOFPYWFMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c1-8(16-11(17)6-21-7-12(18)19)9-4-2-3-5-10(9)20-13(14)15/h2-5,8,13H,6-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 319.33 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).