2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide

C12H13FN2O3S — CID 103579485

IUPAC2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide
SMILESC#CC(CC)NC(=O)c1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C12H13FN2O3S/c1-3-8(4-2)15-12(16)10-6-5-9(7-11(10)13)19(14,17)18/h1,5-8H,4H2,2H3,(H,15,16)(H2,14,17,18)
InChIKeyGKSXSVHGRMKBFS-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.61
Rot. Bonds4

About 2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide

2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide (PubChem CID 103579485) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide
PubChem CID103579485
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide
SMILESC#CC(CC)NC(=O)c1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C12H13FN2O3S/c1-3-8(4-2)15-12(16)10-6-5-9(7-11(10)13)19(14,17)18/h1,5-8H,4H2,2H3,(H,15,16)(H2,14,17,18)
InChIKeyGKSXSVHGRMKBFS-UHFFFAOYSA-N
XLogP0.61
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.61
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

2,4-difluoro-N-pent-1-yn-3-ylbenzamide
CID 103579084
2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide
CID 106223425
N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide
CID 103528408
2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide
CID 103579381
2,4-difluoro-N-hex-1-yn-3-ylbenzamide
CID 103528717
2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide
CID 103578921
4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 103528497
2-fluoro-N-(3-methylpentan-2-yl)-5-sulfamoylbenzamide
CID 65388219
N-(2-ethoxypropyl)-2-fluoro-4-sulfamoylbenzamide
CID 115883708
N-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide
CID 114418677
2-amino-5-hydroxy-N-pent-1-yn-3-ylbenzamide
CID 106223358
3-fluoro-4-(2-methylpropanoyl)benzenesulfonamide
CID 70968674

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide?
The IUPAC name of 2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide (CID 103579485) is 2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide.
What is the SMILES notation for 2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide?
The canonical SMILES for 2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide is C#CC(CC)NC(=O)c1ccc(S(N)(=O)=O)cc1F.
What is the InChIKey of 2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide?
The InChIKey is GKSXSVHGRMKBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c1-3-8(4-2)15-12(16)10-6-5-9(7-11(10)13)19(14,17)18/h1,5-8H,4H2,2H3,(H,15,16)(H2,14,17,18).
What are the key properties of 2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide?
2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide has a molecular weight of 284.31 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide is sourced from PubChem (CID 103579485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).