2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide

C11H15FN2O5S — CID 115362999

IUPAC2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
SMILESCC(C)(CO)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H15FN2O5S/c1-11(2,7-15)6-13-20(18,19)10-4-3-8(14(16)17)5-9(10)12/h3-5,13,15H,6-7H2,1-2H3
InChIKeyJEYOXLUFBDXIBM-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.03
Rot. Bonds6

About 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide

2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide (PubChem CID 115362999) has the molecular formula C11H15FN2O5S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
PubChem CID115362999
Molecular FormulaC11H15FN2O5S
Molecular Weight306.31 g/mol
Exact Mass306.07
IUPAC Name2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
SMILESCC(C)(CO)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H15FN2O5S/c1-11(2,7-15)6-13-20(18,19)10-4-3-8(14(16)17)5-9(10)12/h3-5,13,15H,6-7H2,1-2H3
InChIKeyJEYOXLUFBDXIBM-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
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

2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide
CID 54978632
2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide
CID 65113170
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
CID 103918620
2-fluoro-N-methoxy-4-nitrobenzenesulfonamide
CID 61072233
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide
CID 115362967
2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide
CID 61226075
N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide
CID 66170537
N-[2-(cyclopropylamino)ethyl]-2-fluoro-4-nitrobenzenesulfonamide
CID 62664624
(2R)-2-[(2-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80751484
2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148380
4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-nitrobenzenesulfonamide
CID 106143674
2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide
CID 104600274

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide (CID 115362999) is 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide is CC(C)(CO)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide?
The InChIKey is JEYOXLUFBDXIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O5S/c1-11(2,7-15)6-13-20(18,19)10-4-3-8(14(16)17)5-9(10)12/h3-5,13,15H,6-7H2,1-2H3.
What are the key properties of 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide?
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide has a molecular weight of 306.31 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 115362999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).