2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide

C11H15FN2O5S — CID 65113170

IUPAC2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide
SMILESCCC(C)(O)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H15FN2O5S/c1-3-11(2,15)7-13-20(18,19)10-6-8(14(16)17)4-5-9(10)12/h4-6,13,15H,3,7H2,1-2H3
InChIKeyZKADIPNQTPAIIT-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.17
Rot. Bonds6

About 2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide

2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide (PubChem CID 65113170) has the molecular formula C11H15FN2O5S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide
PubChem CID65113170
Molecular FormulaC11H15FN2O5S
Molecular Weight306.31 g/mol
Exact Mass306.07
IUPAC Name2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide
SMILESCCC(C)(O)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H15FN2O5S/c1-3-11(2,15)7-13-20(18,19)10-6-8(14(16)17)4-5-9(10)12/h4-6,13,15H,3,7H2,1-2H3
InChIKeyZKADIPNQTPAIIT-UHFFFAOYSA-N
XLogP1.17
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
N-(2-hydroxy-2-methylbutyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 65113305
2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide
CID 106290345
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
CID 115362999
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
2,4-difluoro-N-(2-hydroxy-2-methylbutyl)benzenesulfonamide
CID 65113216
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide
CID 64539787
3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide
CID 65112867
4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide
CID 65112999
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119989671
4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537671

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide (CID 65113170) is 2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide is CCC(C)(O)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide?
The InChIKey is ZKADIPNQTPAIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O5S/c1-3-11(2,15)7-13-20(18,19)10-6-8(14(16)17)4-5-9(10)12/h4-6,13,15H,3,7H2,1-2H3.
What are the key properties of 2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide?
2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide has a molecular weight of 306.31 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 65113170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).