2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide

C11H13FN2O4S2 — CID 113242742

IUPAC2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide
SMILESC#CCCCNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C11H13FN2O4S2/c1-2-3-4-7-14-20(17,18)11-6-5-9(8-10(11)12)19(13,15)16/h1,5-6,8,14H,3-4,7H2,(H2,13,15,16)
InChIKeyHEARHTQQYYHFIA-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.16
Rot. Bonds6

About 2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide

2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide (PubChem CID 113242742) has the molecular formula C11H13FN2O4S2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide
PubChem CID113242742
Molecular FormulaC11H13FN2O4S2
Molecular Weight320.37 g/mol
Exact Mass320.03
IUPAC Name2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide
SMILESC#CCCCNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C11H13FN2O4S2/c1-2-3-4-7-14-20(17,18)11-6-5-9(8-10(11)12)19(13,15)16/h1,5-6,8,14H,3-4,7H2,(H2,13,15,16)
InChIKeyHEARHTQQYYHFIA-UHFFFAOYSA-N
XLogP0.16
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide
CID 114159860
3,4-difluoro-N-hex-5-ynylbenzenesulfonamide
CID 113255956
2,5-difluoro-N-pent-4-ynylbenzenesulfonamide
CID 103698123
3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159871
2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide
CID 115650539
2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide
CID 114159863
2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide
CID 106210011
2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide
CID 61226075
2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide
CID 106208461
2-bromo-N-pent-4-ynylbenzenesulfonamide
CID 103698102
3-amino-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159874
4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide
CID 106219873

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide?
The IUPAC name of 2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide (CID 113242742) is 2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide.
What is the SMILES notation for 2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide?
The canonical SMILES for 2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide is C#CCCCNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1F.
What is the InChIKey of 2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide?
The InChIKey is HEARHTQQYYHFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S2/c1-2-3-4-7-14-20(17,18)11-6-5-9(8-10(11)12)19(13,15)16/h1,5-6,8,14H,3-4,7H2,(H2,13,15,16).
What are the key properties of 2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide?
2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide has a molecular weight of 320.37 g/mol, XLogP of 0.16, 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-pent-4-ynylbenzene-1,4-disulfonamide is sourced from PubChem (CID 113242742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).