5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide

C13H16FNO2S — CID 113255940

IUPAC5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C13H16FNO2S/c1-3-4-5-6-9-15-18(16,17)13-10-12(14)8-7-11(13)2/h1,7-8,10,15H,4-6,9H2,2H3
InChIKeyLBZYWAZCXFKFAA-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.22
Rot. Bonds6

About 5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide

5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide (PubChem CID 113255940) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide
PubChem CID113255940
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C13H16FNO2S/c1-3-4-5-6-9-15-18(16,17)13-10-12(14)8-7-11(13)2/h1,7-8,10,15H,4-6,9H2,2H3
InChIKeyLBZYWAZCXFKFAA-UHFFFAOYSA-N
XLogP2.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2,5-difluoro-N-pent-4-ynylbenzenesulfonamide
CID 103698123
N-(3-bromopropyl)-5-fluoro-2-methylbenzenesulfonamide
CID 43167190
5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 106208464
4-[(5-fluoro-2-methylphenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 76953333
4-fluoro-N-(4-iodobutyl)-2-methylbenzenesulfonamide
CID 106846623
3,4-difluoro-N-hex-5-ynylbenzenesulfonamide
CID 113255956
5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628679
5-fluoro-2-methyl-N-[3-(N-methylanilino)propyl]benzenesulfonamide
CID 39622537
N-hex-5-ynyl-2-hydroxybenzenesulfonamide
CID 114159058
N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114008823
N-[2-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-methylbenzenesulfonamide
CID 3865899
3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide
CID 114159860

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide?
The IUPAC name of 5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide (CID 113255940) is 5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide?
The canonical SMILES for 5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide is C#CCCCCNS(=O)(=O)c1cc(F)ccc1C.
What is the InChIKey of 5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide?
The InChIKey is LBZYWAZCXFKFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c1-3-4-5-6-9-15-18(16,17)13-10-12(14)8-7-11(13)2/h1,7-8,10,15H,4-6,9H2,2H3.
What are the key properties of 5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide?
5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide has a molecular weight of 269.34 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 113255940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).