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

C9H11FN2O5S — CID 112702783

IUPAC3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
SMILESCC(O)CNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H11FN2O5S/c1-6(13)5-11-18(16,17)8-4-2-3-7(10)9(8)12(14)15/h2-4,6,11,13H,5H2,1H3
InChIKeyFUHQDDILNRTEGC-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.39
Rot. Bonds5

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

3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide (PubChem CID 112702783) has the molecular formula C9H11FN2O5S and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
PubChem CID112702783
Molecular FormulaC9H11FN2O5S
Molecular Weight278.26 g/mol
Exact Mass278.04
IUPAC Name3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
SMILESCC(O)CNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H11FN2O5S/c1-6(13)5-11-18(16,17)8-4-2-3-7(10)9(8)12(14)15/h2-4,6,11,13H,5H2,1H3
InChIKeyFUHQDDILNRTEGC-UHFFFAOYSA-N
XLogP0.39
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.39
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

3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559
3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide
CID 115624248
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
3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115770384
4-fluoro-N-[(2R)-2-hydroxypropyl]-2,6-dimethyl-3-nitrobenzenesulfonamide
CID 107856809
N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993170
4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
CID 43502399
3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide
CID 107270988
N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993179

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide (CID 112702783) is 3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide is CC(O)CNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide?
The InChIKey is FUHQDDILNRTEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O5S/c1-6(13)5-11-18(16,17)8-4-2-3-7(10)9(8)12(14)15/h2-4,6,11,13H,5H2,1H3.
What are the key properties of 3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide?
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide has a molecular weight of 278.26 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 112702783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).