3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide

C11H11F2NO2S — CID 106898664

IUPAC3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CC)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO2S/c1-3-8(4-2)14-17(15,16)9-5-6-10(12)11(13)7-9/h1,5-8,14H,4H2,2H3
InChIKeyOFMGWQKSIBAXIV-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.65
Rot. Bonds4

About 3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide

3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide (PubChem CID 106898664) has the molecular formula C11H11F2NO2S and a molecular weight of 259.28 g/mol. Its IUPAC name is 3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide
PubChem CID106898664
Molecular FormulaC11H11F2NO2S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CC)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO2S/c1-3-8(4-2)14-17(15,16)9-5-6-10(12)11(13)7-9/h1,5-8,14H,4H2,2H3
InChIKeyOFMGWQKSIBAXIV-UHFFFAOYSA-N
XLogP1.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-yn-2-yl-3,4-difluorobenzenesulfonamide
CID 114419126
3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106223680
3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide
CID 114160385
N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide
CID 114294366
N-[(2R)-1-aminopropan-2-yl]-3,4-difluorobenzenesulfonamide
CID 104873374
4-bromo-3-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 103697155
methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate
CID 106898614
N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide
CID 113376804
N-pent-1-yn-3-yl-1H-pyrazole-4-sulfonamide
CID 106898738
N-[2-(ethylamino)ethyl]-3,4-difluorobenzenesulfonamide
CID 62664046
4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide
CID 114132220
N-(1-amino-4-methylpentan-3-yl)-3,4-difluorobenzenesulfonamide
CID 106357386

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide (CID 106898664) is 3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide is C#CC(CC)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide?
The InChIKey is OFMGWQKSIBAXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2S/c1-3-8(4-2)14-17(15,16)9-5-6-10(12)11(13)7-9/h1,5-8,14H,4H2,2H3.
What are the key properties of 3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide?
3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide has a molecular weight of 259.28 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide is sourced from PubChem (CID 106898664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).