4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide

C12H13FN2O4S — CID 115421983

IUPAC4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13FN2O4S/c1-5-12(3,4)14-20(18,19)9-6-8(2)11(13)10(7-9)15(16)17/h1,6-7,14H,2-4H3
InChIKeyLJBXGBAXZUKXGG-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.73
Rot. Bonds4

About 4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide

4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide (PubChem CID 115421983) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide
PubChem CID115421983
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13FN2O4S/c1-5-12(3,4)14-20(18,19)9-6-8(2)11(13)10(7-9)15(16)17/h1,6-7,14H,2-4H3
InChIKeyLJBXGBAXZUKXGG-UHFFFAOYSA-N
XLogP1.73
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.73
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-(4-Methylphenyl)-3-nitrobenzenesulfonamide
CID 571647
3-Methyl-5-nitrobenzene-1-sulfonyl chloride
CID 12400952
2-Fluoro-3-methyl-5-nitrobenzene-1-sulfonyl chloride
CID 57562880
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitrobenzenesulfonamide
CID 76316103
N-tert-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836736
N-(3-methylphenyl)-3-nitrobenzenesulfonamide
CID 2850031
2-methyl-N-(3-methylphenyl)-5-nitrobenzenesulfonamide
CID 2920498
N-(4-fluorobenzyl)-3-nitrobenzenesulfonamide
CID 2886584
Benzenesulfonamide, N-(4-fluorophenyl)-2-methyl-5-nitro-
CID 2796540
4-Fluoro-3-methyl-5-nitrobenzene-1-sulfonyl chloride
CID 71757061
2,4-Difluoro-3-methyl-5-nitrobenzene-1-sulfonyl chloride
CID 155822493
N-(2,5-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 5143780

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide (CID 115421983) is 4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide is C#CC(C)(C)NS(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide?
The InChIKey is LJBXGBAXZUKXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-5-12(3,4)14-20(18,19)9-6-8(2)11(13)10(7-9)15(16)17/h1,6-7,14H,2-4H3.
What are the key properties of 4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide?
4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide has a molecular weight of 300.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115421983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).