1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide

C11H11F2NO3S — CID 60813589

IUPAC1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1cccc(C#CCCO)c1)C(F)F
InChIInChI=1S/C11H11F2NO3S/c12-11(13)18(16,17)14-10-6-3-5-9(8-10)4-1-2-7-15/h3,5-6,8,11,14-15H,2,7H2
InChIKeyZJDRHKAUDVUIIZ-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.38
Rot. Bonds4

About 1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide

1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide (PubChem CID 60813589) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is 1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide
PubChem CID60813589
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1cccc(C#CCCO)c1)C(F)F
InChIInChI=1S/C11H11F2NO3S/c12-11(13)18(16,17)14-10-6-3-5-9(8-10)4-1-2-7-15/h3,5-6,8,11,14-15H,2,7H2
InChIKeyZJDRHKAUDVUIIZ-UHFFFAOYSA-N
XLogP1.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.38
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-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114816397
1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide
CID 54922688
N-(3-cyanophenyl)-1,1-difluoromethanesulfonamide
CID 28607007
methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458598
ethyl N-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465642
3-[3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811667
3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
CID 79154315
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
N-[3-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60804224
N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021832
1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea
CID 60814393
phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate
CID 60813714

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide (CID 60813589) is 1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide is O=S(=O)(Nc1cccc(C#CCCO)c1)C(F)F.
What is the InChIKey of 1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide?
The InChIKey is ZJDRHKAUDVUIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c12-11(13)18(16,17)14-10-6-3-5-9(8-10)4-1-2-7-15/h3,5-6,8,11,14-15H,2,7H2.
What are the key properties of 1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide?
1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide has a molecular weight of 275.28 g/mol, XLogP of 1.38, 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-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide is sourced from PubChem (CID 60813589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).