N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide

C12H17FN2O4S — CID 47331562

IUPACN-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESCC(C)(C)CCNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O4S/c1-12(2,3)7-8-14-20(18,19)10-6-4-5-9(13)11(10)15(16)17/h4-6,14H,7-8H2,1-3H3
InChIKeyBYVVZKLNNXGXGK-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.45
Rot. Bonds5

About N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide

N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide (PubChem CID 47331562) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide
PubChem CID47331562
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC NameN-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESCC(C)(C)CCNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O4S/c1-12(2,3)7-8-14-20(18,19)10-6-4-5-9(13)11(10)15(16)17/h4-6,14H,7-8H2,1-3H3
InChIKeyBYVVZKLNNXGXGK-UHFFFAOYSA-N
XLogP2.45
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.45
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'}

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Related Compounds

3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115663345
N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112695020
3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 115992208
3-fluoro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 120717735
3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 112702783
3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559
3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966171
N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide
CID 103844648
3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763672
3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide
CID 107270988
3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide
CID 115624248

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide (CID 47331562) is N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide is CC(C)(C)CCNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is BYVVZKLNNXGXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-12(2,3)7-8-14-20(18,19)10-6-4-5-9(13)11(10)15(16)17/h4-6,14H,7-8H2,1-3H3.
What are the key properties of N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide?
N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 304.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 47331562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).