2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide

C13H13FN2O2S — CID 103837000

IUPAC2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C13H13FN2O2S/c1-2-3-4-5-9-16-19(17,18)13-8-6-7-12(14)11(13)10-15/h1,6-8,16H,3-5,9H2
InChIKeyHBIKYMLKHIXMBY-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.78
Rot. Bonds6

About 2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide

2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide (PubChem CID 103837000) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide
PubChem CID103837000
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C13H13FN2O2S/c1-2-3-4-5-9-16-19(17,18)13-8-6-7-12(14)11(13)10-15/h1,6-8,16H,3-5,9H2
InChIKeyHBIKYMLKHIXMBY-UHFFFAOYSA-N
XLogP1.78
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486680
5-[(2-cyano-3-fluorophenyl)sulfonylamino]pentanamide
CID 103916474
2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 103833423
N-hex-5-ynyl-2-hydroxybenzenesulfonamide
CID 114159058
N-but-2-ynyl-2-cyano-3-fluorobenzenesulfonamide
CID 107258270
4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540372
2-cyano-3-fluoro-N-[(2-hydroxyphenyl)methyl]benzenesulfonamide
CID 115753840
2-cyano-N-(2-ethylbutyl)-3-fluorobenzenesulfonamide
CID 115753532
2-cyano-N-pent-4-ynylpyridine-3-sulfonamide
CID 106546358
N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120583368
5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 113255940
3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
CID 106208962

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide?
The IUPAC name of 2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide (CID 103837000) is 2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide?
The canonical SMILES for 2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide is C#CCCCCNS(=O)(=O)c1cccc(F)c1C#N.
What is the InChIKey of 2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide?
The InChIKey is HBIKYMLKHIXMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-2-3-4-5-9-16-19(17,18)13-8-6-7-12(14)11(13)10-15/h1,6-8,16H,3-5,9H2.
What are the key properties of 2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide?
2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide has a molecular weight of 280.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide is sourced from PubChem (CID 103837000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).