1,1-difluoro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]methanesulfonamide

C10H10F2N2O3S — CID 60814771

IUPAC1,1-difluoro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]methanesulfonamide
SMILESO=S(=O)(Nc1cccc(C#CCCO)n1)C(F)F
InChIInChI=1S/C10H10F2N2O3S/c11-10(12)18(16,17)14-9-6-3-5-8(13-9)4-1-2-7-15/h3,5-6,10,15H,2,7H2,(H,13,14)
InChIKeyWCLDEMXBGAFZKV-UHFFFAOYSA-N
MW276.26 g/mol
LogP0.78
Rot. Bonds4

About 1,1-difluoro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]methanesulfonamide

1,1-difluoro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]methanesulfonamide (PubChem CID 60814771) has the molecular formula C10H10F2N2O3S and a molecular weight of 276.26 g/mol. Its IUPAC name is 1,1-difluoro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]methanesulfonamide
PubChem CID60814771
Molecular FormulaC10H10F2N2O3S
Molecular Weight276.26 g/mol
Exact Mass276.04
IUPAC Name1,1-difluoro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]methanesulfonamide
SMILESO=S(=O)(Nc1cccc(C#CCCO)n1)C(F)F
InChIInChI=1S/C10H10F2N2O3S/c11-10(12)18(16,17)14-9-6-3-5-8(13-9)4-1-2-7-15/h3,5-6,10,15H,2,7H2,(H,13,14)
InChIKeyWCLDEMXBGAFZKV-UHFFFAOYSA-N
XLogP0.78
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 50.78
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-(4-hydroxybut-1-ynyl)-2-pyridinyl]methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]methanesulfonamide (CID 60814771) is 1,1-difluoro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]methanesulfonamide is O=S(=O)(Nc1cccc(C#CCCO)n1)C(F)F.
What is the InChIKey of 1,1-difluoro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]methanesulfonamide?
The InChIKey is WCLDEMXBGAFZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O3S/c11-10(12)18(16,17)14-9-6-3-5-8(13-9)4-1-2-7-15/h3,5-6,10,15H,2,7H2,(H,13,14).
What are the key properties of 1,1-difluoro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]methanesulfonamide?
1,1-difluoro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]methanesulfonamide has a molecular weight of 276.26 g/mol, XLogP of 0.78, 4 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-(4-hydroxybut-1-ynyl)-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 60814771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).