3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide

C12H13FN2O4S — CID 115650580

IUPAC3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H13FN2O4S/c1-3-6-9(4-2)14-20(18,19)11-8-5-7-10(13)12(11)15(16)17/h1,5,7-9,14H,4,6H2,2H3
InChIKeyNNOWKCWRKRSGII-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.81
Rot. Bonds6

About 3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide

3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide (PubChem CID 115650580) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide
PubChem CID115650580
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H13FN2O4S/c1-3-6-9(4-2)14-20(18,19)11-8-5-7-10(13)12(11)15(16)17/h1,5,7-9,14H,4,6H2,2H3
InChIKeyNNOWKCWRKRSGII-UHFFFAOYSA-N
XLogP1.81
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112705154
3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
CID 112675281
3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115770384
3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559
2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide
CID 115650539
N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993170
2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide
CID 115650481
N-hex-5-yn-3-yl-2,5-dimethylbenzenesulfonamide
CID 115650518
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 112702783
3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide
CID 115650520
(2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935102

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide (CID 115650580) is 3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide is C#CCC(CC)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide?
The InChIKey is NNOWKCWRKRSGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-3-6-9(4-2)14-20(18,19)11-8-5-7-10(13)12(11)15(16)17/h1,5,7-9,14H,4,6H2,2H3.
What are the key properties of 3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide?
3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide has a molecular weight of 300.31 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115650580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).