3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide

C11H15FN2O4S — CID 112674559

IUPAC3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
SMILESCCC(C)CNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O4S/c1-3-8(2)7-13-19(17,18)10-6-4-5-9(12)11(10)14(15)16/h4-6,8,13H,3,7H2,1-2H3
InChIKeyQXUCUDSEDTZVDE-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.06
Rot. Bonds6

About 3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide

3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide (PubChem CID 112674559) has the molecular formula C11H15FN2O4S and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
PubChem CID112674559
Molecular FormulaC11H15FN2O4S
Molecular Weight290.32 g/mol
Exact Mass290.07
IUPAC Name3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
SMILESCCC(C)CNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O4S/c1-3-8(2)7-13-19(17,18)10-6-4-5-9(12)11(10)14(15)16/h4-6,8,13H,3,7H2,1-2H3
InChIKeyQXUCUDSEDTZVDE-UHFFFAOYSA-N
XLogP2.06
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.06
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-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 115993594
3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide
CID 115624248
3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 112702783
3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763672
3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 115992208
N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 47331562
N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112705154
3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115770384
N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993170
3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide
CID 115650580
N-(2-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide (CID 112674559) is 3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide is CCC(C)CNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide?
The InChIKey is QXUCUDSEDTZVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4S/c1-3-8(2)7-13-19(17,18)10-6-4-5-9(12)11(10)14(15)16/h4-6,8,13H,3,7H2,1-2H3.
What are the key properties of 3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide?
3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide has a molecular weight of 290.32 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 112674559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).