4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide

C10H13FN2O5S — CID 65034551

IUPAC4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
SMILESCC(CO)CNS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13FN2O5S/c1-7(6-14)5-12-19(17,18)8-2-3-9(11)10(4-8)13(15)16/h2-4,7,12,14H,5-6H2,1H3
InChIKeyKYWWCFKBNYOCIB-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.64
Rot. Bonds6

About 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide

4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide (PubChem CID 65034551) has the molecular formula C10H13FN2O5S and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
PubChem CID65034551
Molecular FormulaC10H13FN2O5S
Molecular Weight292.29 g/mol
Exact Mass292.05
IUPAC Name4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
SMILESCC(CO)CNS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13FN2O5S/c1-7(6-14)5-12-19(17,18)8-2-3-9(11)10(4-8)13(15)16/h2-4,7,12,14H,5-6H2,1H3
InChIKeyKYWWCFKBNYOCIB-UHFFFAOYSA-N
XLogP0.64
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.64
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-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
CID 43502399
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide
CID 65034500
4-fluoro-N-(3-hydroxybutyl)-3-nitrobenzenesulfonamide
CID 64911034
2-fluoro-N-(3-hydroxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
CID 65034606
4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 83187988
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 82844659
N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 66107138
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 65031376
N-(2-bromoethyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 43133675
4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90101695
N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 106442002

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide (CID 65034551) is 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide is CC(CO)CNS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide?
The InChIKey is KYWWCFKBNYOCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O5S/c1-7(6-14)5-12-19(17,18)8-2-3-9(11)10(4-8)13(15)16/h2-4,7,12,14H,5-6H2,1H3.
What are the key properties of 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide?
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide has a molecular weight of 292.29 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 65034551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).