2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide

C12H15FN2O4S2 — CID 115650539

IUPAC2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide
SMILESC#CCC(CC)NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C12H15FN2O4S2/c1-3-5-9(4-2)15-21(18,19)12-7-6-10(8-11(12)13)20(14,16)17/h1,6-9,15H,4-5H2,2H3,(H2,14,16,17)
InChIKeyWCZKTHMACYTELH-UHFFFAOYSA-N
MW334.39 g/mol
LogP0.55
Rot. Bonds6

About 2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide

2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide (PubChem CID 115650539) has the molecular formula C12H15FN2O4S2 and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide
PubChem CID115650539
Molecular FormulaC12H15FN2O4S2
Molecular Weight334.39 g/mol
Exact Mass334.05
IUPAC Name2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide
SMILESC#CCC(CC)NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C12H15FN2O4S2/c1-3-5-9(4-2)15-21(18,19)12-7-6-10(8-11(12)13)20(14,16)17/h1,6-9,15H,4-5H2,2H3,(H2,14,16,17)
InChIKeyWCZKTHMACYTELH-UHFFFAOYSA-N
XLogP0.55
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide with MolForge

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Launch Full Analysis

Related Compounds

1-N-butan-2-yl-2-fluorobenzene-1,4-disulfonamide
CID 47358633
2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide
CID 115650520
2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide
CID 115650481
2-amino-5-chloro-N-hex-5-yn-3-ylbenzenesulfonamide
CID 113476917
3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide
CID 115650580
2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide
CID 113242742
N-hex-5-yn-3-yl-2,5-dimethylbenzenesulfonamide
CID 115650518
4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide
CID 115650461
5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide
CID 113476920
4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide
CID 116527511
2-fluoro-1-N-(4-methoxybutan-2-yl)benzene-1,4-disulfonamide
CID 62734262
4-bromo-3-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 103697155

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide?
The IUPAC name of 2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide (CID 115650539) is 2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide.
What is the SMILES notation for 2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide?
The canonical SMILES for 2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide is C#CCC(CC)NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1F.
What is the InChIKey of 2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide?
The InChIKey is WCZKTHMACYTELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S2/c1-3-5-9(4-2)15-21(18,19)12-7-6-10(8-11(12)13)20(14,16)17/h1,6-9,15H,4-5H2,2H3,(H2,14,16,17).
What are the key properties of 2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide?
2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide has a molecular weight of 334.39 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide is sourced from PubChem (CID 115650539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).