3,4-difluoro-N-hex-5-ynylbenzenesulfonamide

C12H13F2NO2S — CID 113255956

IUPAC3,4-difluoro-N-hex-5-ynylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO2S/c1-2-3-4-5-8-15-18(16,17)10-6-7-11(13)12(14)9-10/h1,6-7,9,15H,3-5,8H2
InChIKeyHVOWXWZLIMBYOZ-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.05
Rot. Bonds6

About 3,4-difluoro-N-hex-5-ynylbenzenesulfonamide

3,4-difluoro-N-hex-5-ynylbenzenesulfonamide (PubChem CID 113255956) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is 3,4-difluoro-N-hex-5-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-hex-5-ynylbenzenesulfonamide
PubChem CID113255956
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC Name3,4-difluoro-N-hex-5-ynylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO2S/c1-2-3-4-5-8-15-18(16,17)10-6-7-11(13)12(14)9-10/h1,6-7,9,15H,3-5,8H2
InChIKeyHVOWXWZLIMBYOZ-UHFFFAOYSA-N
XLogP2.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.05
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

4-chloro-N-hex-5-ynylbenzenesulfonamide
CID 103756879
3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide
CID 107848959
3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide
CID 106208467
N-hex-5-ynyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 113255945
6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
CID 3612894
3,4-difluoro-N-(4-phenylbutyl)benzenesulfonamide
CID 4509651
2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide
CID 113242742
2,5-difluoro-N-pent-4-ynylbenzenesulfonamide
CID 103698123
2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid
CID 106209034
3-amino-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159874
N-[3-(diethylamino)propyl]-3,4-difluorobenzenesulfonamide
CID 6735582
3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159871

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-hex-5-ynylbenzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-hex-5-ynylbenzenesulfonamide (CID 113255956) is 3,4-difluoro-N-hex-5-ynylbenzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-hex-5-ynylbenzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-hex-5-ynylbenzenesulfonamide is C#CCCCCNS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-hex-5-ynylbenzenesulfonamide?
The InChIKey is HVOWXWZLIMBYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c1-2-3-4-5-8-15-18(16,17)10-6-7-11(13)12(14)9-10/h1,6-7,9,15H,3-5,8H2.
What are the key properties of 3,4-difluoro-N-hex-5-ynylbenzenesulfonamide?
3,4-difluoro-N-hex-5-ynylbenzenesulfonamide has a molecular weight of 273.30 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-hex-5-ynylbenzenesulfonamide is sourced from PubChem (CID 113255956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).