4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide

C9H11FN2O5S — CID 43502280

IUPAC4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(CO)NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11FN2O5S/c1-6(5-13)11-18(16,17)9-3-2-7(10)4-8(9)12(14)15/h2-4,6,11,13H,5H2,1H3
InChIKeyLSGSYWSULVSHEI-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.39
Rot. Bonds5

About 4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide

4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide (PubChem CID 43502280) has the molecular formula C9H11FN2O5S and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide
PubChem CID43502280
Molecular FormulaC9H11FN2O5S
Molecular Weight278.26 g/mol
Exact Mass278.04
IUPAC Name4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(CO)NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11FN2O5S/c1-6(5-13)11-18(16,17)9-3-2-7(10)4-8(9)12(14)15/h2-4,6,11,13H,5H2,1H3
InChIKeyLSGSYWSULVSHEI-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

N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide
CID 98542426
(2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid
CID 29285627
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 106184824
N-(1-amino-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzenesulfonamide
CID 65192922
N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 61124834
2,4-difluoro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 43502106
4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 43502076
4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide
CID 107155387
4-fluoro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282289
4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
CID 45156878
2-amino-5-fluoro-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 93398317

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide (CID 43502280) is 4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide is CC(CO)NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide?
The InChIKey is LSGSYWSULVSHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O5S/c1-6(5-13)11-18(16,17)9-3-2-7(10)4-8(9)12(14)15/h2-4,6,11,13H,5H2,1H3.
What are the key properties of 4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide?
4-fluoro-N-(1-hydroxypropan-2-yl)-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 4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 43502280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).