4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide

C10H13FN2O6S — CID 106184824

IUPAC4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide
SMILESCOCC(CO)NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O6S/c1-19-6-8(5-14)12-20(17,18)10-3-2-7(11)4-9(10)13(15)16/h2-4,8,12,14H,5-6H2,1H3
InChIKeyYKQBKPQYPAUUBT-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.02
Rot. Bonds7

About 4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide

4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide (PubChem CID 106184824) has the molecular formula C10H13FN2O6S and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide
PubChem CID106184824
Molecular FormulaC10H13FN2O6S
Molecular Weight308.29 g/mol
Exact Mass308.05
IUPAC Name4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide
SMILESCOCC(CO)NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O6S/c1-19-6-8(5-14)12-20(17,18)10-3-2-7(11)4-9(10)13(15)16/h2-4,8,12,14H,5-6H2,1H3
InChIKeyYKQBKPQYPAUUBT-UHFFFAOYSA-N
XLogP0.02
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 43502280
(2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid
CID 29285627
N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide
CID 98542426
2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 114156051
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
N-(1-amino-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzenesulfonamide
CID 65192922
4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 43502076
N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 61124834
2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide
CID 106156998
5-amino-2,4-difluoro-N-(1-hydroxy-3-methoxypropan-2-yl)benzenesulfonamide
CID 106181976
N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 65314295
4-amino-N-(1-hydroxy-3-methoxypropan-2-yl)benzenesulfonamide
CID 114094501

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide (CID 106184824) is 4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide is COCC(CO)NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide?
The InChIKey is YKQBKPQYPAUUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O6S/c1-19-6-8(5-14)12-20(17,18)10-3-2-7(11)4-9(10)13(15)16/h2-4,8,12,14H,5-6H2,1H3.
What are the key properties of 4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide?
4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide has a molecular weight of 308.29 g/mol, XLogP of 0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 106184824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).