4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide

C11H13FN2O5S — CID 107327305

IUPAC4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide
SMILESCc1cc(F)c([N+](=O)[O-])c(C)c1S(=O)(=O)NC1COC1
InChIInChI=1S/C11H13FN2O5S/c1-6-3-9(12)10(14(15)16)7(2)11(6)20(17,18)13-8-4-19-5-8/h3,8,13H,4-5H2,1-2H3
InChIKeyORPDZQGWHDSCCQ-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.03
Rot. Bonds4

About 4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide

4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide (PubChem CID 107327305) has the molecular formula C11H13FN2O5S and a molecular weight of 304.30 g/mol. Its IUPAC name is 4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide
PubChem CID107327305
Molecular FormulaC11H13FN2O5S
Molecular Weight304.30 g/mol
Exact Mass304.05
IUPAC Name4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide
SMILESCc1cc(F)c([N+](=O)[O-])c(C)c1S(=O)(=O)NC1COC1
InChIInChI=1S/C11H13FN2O5S/c1-6-3-9(12)10(14(15)16)7(2)11(6)20(17,18)13-8-4-19-5-8/h3,8,13H,4-5H2,1-2H3
InChIKeyORPDZQGWHDSCCQ-UHFFFAOYSA-N
XLogP1.03
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
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-2,6-dimethyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 107326405
4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide
CID 113306312
4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 107326630
N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide
CID 107326980
4-fluoro-N-[(2R)-2-hydroxypropyl]-2,6-dimethyl-3-nitrobenzenesulfonamide
CID 107856809
1-(4-fluoro-2,6-dimethyl-3-nitrophenyl)sulfonylimidazolidin-2-one
CID 107326949
3-amino-N-cyclohexyl-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107325491
2-fluoro-6-hydrazinyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide
CID 80712583
4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 107327357
N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide
CID 104861889
2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960405
N-cycloheptyl-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326676

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide (CID 107327305) is 4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide is Cc1cc(F)c([N+](=O)[O-])c(C)c1S(=O)(=O)NC1COC1.
What is the InChIKey of 4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide?
The InChIKey is ORPDZQGWHDSCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5S/c1-6-3-9(12)10(14(15)16)7(2)11(6)20(17,18)13-8-4-19-5-8/h3,8,13H,4-5H2,1-2H3.
What are the key properties of 4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide?
4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide has a molecular weight of 304.30 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide is sourced from PubChem (CID 107327305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).