2-[[5-(3,3-difluoroazetidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine

C12H14F3N3O3S — CID 175664795

IUPAC2-[[5-(3,3-difluoroazetidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine
SMILESNCC(=CF)COc1ccc(S(=O)(=O)N2CC(F)(F)C2)cn1
InChIInChI=1S/C12H14F3N3O3S/c13-3-9(4-16)6-21-11-2-1-10(5-17-11)22(19,20)18-7-12(14,15)8-18/h1-3,5H,4,6-8,16H2
InChIKeyZXBNGCMULMVFIZ-UHFFFAOYSA-N
MW337.32 g/mol
LogP0.91
Rot. Bonds6

About 2-[[5-(3,3-difluoroazetidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine

2-[[5-(3,3-difluoroazetidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine (PubChem CID 175664795) has the molecular formula C12H14F3N3O3S and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-[[5-(3,3-difluoroazetidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name2-[[5-(3,3-difluoroazetidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine
PubChem CID175664795
Molecular FormulaC12H14F3N3O3S
Molecular Weight337.32 g/mol
Exact Mass337.07
IUPAC Name2-[[5-(3,3-difluoroazetidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine
SMILESNCC(=CF)COc1ccc(S(=O)(=O)N2CC(F)(F)C2)cn1
InChIInChI=1S/C12H14F3N3O3S/c13-3-9(4-16)6-21-11-2-1-10(5-17-11)22(19,20)18-7-12(14,15)8-18/h1-3,5H,4,6-8,16H2
InChIKeyZXBNGCMULMVFIZ-UHFFFAOYSA-N
XLogP0.91
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,3-difluoroazetidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of 2-[[5-(3,3-difluoroazetidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine (CID 175664795) is 2-[[5-(3,3-difluoroazetidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for 2-[[5-(3,3-difluoroazetidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for 2-[[5-(3,3-difluoroazetidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine is NCC(=CF)COc1ccc(S(=O)(=O)N2CC(F)(F)C2)cn1.
What is the InChIKey of 2-[[5-(3,3-difluoroazetidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is ZXBNGCMULMVFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3S/c13-3-9(4-16)6-21-11-2-1-10(5-17-11)22(19,20)18-7-12(14,15)8-18/h1-3,5H,4,6-8,16H2.
What are the key properties of 2-[[5-(3,3-difluoroazetidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine?
2-[[5-(3,3-difluoroazetidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 337.32 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,3-difluoroazetidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 175664795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).