1,1-difluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanesulfonamide

C9H8F2N2O3S — CID 54922499

IUPAC1,1-difluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanesulfonamide
SMILESO=S(=O)(Nc1cccc(C#CCO)n1)C(F)F
InChIInChI=1S/C9H8F2N2O3S/c10-9(11)17(15,16)13-8-5-1-3-7(12-8)4-2-6-14/h1,3,5,9,14H,6H2,(H,12,13)
InChIKeyLWNBJDASPFECET-UHFFFAOYSA-N
MW262.24 g/mol
LogP0.39
Rot. Bonds3

About 1,1-difluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanesulfonamide

1,1-difluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanesulfonamide (PubChem CID 54922499) has the molecular formula C9H8F2N2O3S and a molecular weight of 262.24 g/mol. Its IUPAC name is 1,1-difluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanesulfonamide
PubChem CID54922499
Molecular FormulaC9H8F2N2O3S
Molecular Weight262.24 g/mol
Exact Mass262.02
IUPAC Name1,1-difluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanesulfonamide
SMILESO=S(=O)(Nc1cccc(C#CCO)n1)C(F)F
InChIInChI=1S/C9H8F2N2O3S/c10-9(11)17(15,16)13-8-5-1-3-7(12-8)4-2-6-14/h1,3,5,9,14H,6H2,(H,12,13)
InChIKeyLWNBJDASPFECET-UHFFFAOYSA-N
XLogP0.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanesulfonamide (CID 54922499) is 1,1-difluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanesulfonamide is O=S(=O)(Nc1cccc(C#CCO)n1)C(F)F.
What is the InChIKey of 1,1-difluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanesulfonamide?
The InChIKey is LWNBJDASPFECET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O3S/c10-9(11)17(15,16)13-8-5-1-3-7(12-8)4-2-6-14/h1,3,5,9,14H,6H2,(H,12,13).
What are the key properties of 1,1-difluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanesulfonamide?
1,1-difluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanesulfonamide has a molecular weight of 262.24 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 54922499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).