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

C9H11FN2O5S — CID 43502399

IUPAC4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
SMILESCC(O)CNS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11FN2O5S/c1-6(13)5-11-18(16,17)7-2-3-8(10)9(4-7)12(14)15/h2-4,6,11,13H,5H2,1H3
InChIKeyWHVVBBXQODDWPR-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.39
Rot. Bonds5

About 4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide

4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide (PubChem CID 43502399) has the molecular formula C9H11FN2O5S and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
PubChem CID43502399
Molecular FormulaC9H11FN2O5S
Molecular Weight278.26 g/mol
Exact Mass278.04
IUPAC Name4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
SMILESCC(O)CNS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11FN2O5S/c1-6(13)5-11-18(16,17)7-2-3-8(10)9(4-7)12(14)15/h2-4,6,11,13H,5H2,1H3
InChIKeyWHVVBBXQODDWPR-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

4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034551
4-fluoro-N-(3-hydroxybutyl)-3-nitrobenzenesulfonamide
CID 64911034
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
3-chloro-4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43502351
4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 83187988
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 113465539
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 82844659
3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90101695
N-(2-bromoethyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 43133675
2-fluoro-N-[(2R)-2-hydroxypropyl]-5-methylsulfonylbenzenesulfonamide
CID 83058758
N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 106442002

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide (CID 43502399) is 4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide is CC(O)CNS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide?
The InChIKey is WHVVBBXQODDWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O5S/c1-6(13)5-11-18(16,17)7-2-3-8(10)9(4-7)12(14)15/h2-4,6,11,13H,5H2,1H3.
What are the key properties of 4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide?
4-fluoro-N-(2-hydroxypropyl)-3-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 4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43502399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).