1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide

C11H10F3NO3S — CID 54922688

IUPAC1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccc(C#CCCO)cc1F)C(F)F
InChIInChI=1S/C11H10F3NO3S/c12-9-7-8(3-1-2-6-16)4-5-10(9)15-19(17,18)11(13)14/h4-5,7,11,15-16H,2,6H2
InChIKeyCZIWYUORDULVLJ-UHFFFAOYSA-N
MW293.27 g/mol
LogP1.52
Rot. Bonds4

About 1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide

1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide (PubChem CID 54922688) has the molecular formula C11H10F3NO3S and a molecular weight of 293.27 g/mol. Its IUPAC name is 1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide
PubChem CID54922688
Molecular FormulaC11H10F3NO3S
Molecular Weight293.27 g/mol
Exact Mass293.03
IUPAC Name1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccc(C#CCCO)cc1F)C(F)F
InChIInChI=1S/C11H10F3NO3S/c12-9-7-8(3-1-2-6-16)4-5-10(9)15-19(17,18)11(13)14/h4-5,7,11,15-16H,2,6H2
InChIKeyCZIWYUORDULVLJ-UHFFFAOYSA-N
XLogP1.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114816399
1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide
CID 60813589
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanesulfonamide
CID 60813247
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylbutanamide
CID 60804230
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60803011
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide
CID 60804946
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide
CID 60813246
2-cyclopropyl-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]propanamide
CID 83148694
1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propylurea
CID 54923015
N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 116529206
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]cyclobutanecarboxamide
CID 60803530
N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]propane-2-sulfonamide
CID 60864580

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide (CID 54922688) is 1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide is O=S(=O)(Nc1ccc(C#CCCO)cc1F)C(F)F.
What is the InChIKey of 1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide?
The InChIKey is CZIWYUORDULVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3S/c12-9-7-8(3-1-2-6-16)4-5-10(9)15-19(17,18)11(13)14/h4-5,7,11,15-16H,2,6H2.
What are the key properties of 1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide?
1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide has a molecular weight of 293.27 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide is sourced from PubChem (CID 54922688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).