3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide

C11H13FN2O5S — CID 82854734

IUPAC3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide
SMILESCN(C1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H13FN2O5S/c1-13(8-4-5-19-7-8)20(17,18)9-2-3-11(14(15)16)10(12)6-9/h2-3,6,8H,4-5,7H2,1H3
InChIKeyNGBXBJLPUBRJQL-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.14
Rot. Bonds4

About 3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide

3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 82854734) has the molecular formula C11H13FN2O5S and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID82854734
Molecular FormulaC11H13FN2O5S
Molecular Weight304.30 g/mol
Exact Mass304.05
IUPAC Name3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide
SMILESCN(C1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H13FN2O5S/c1-13(8-4-5-19-7-8)20(17,18)9-2-3-11(14(15)16)10(12)6-9/h2-3,6,8H,4-5,7H2,1H3
InChIKeyNGBXBJLPUBRJQL-UHFFFAOYSA-N
XLogP1.14
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.14
H-Bond Donors ≤ 50
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-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide
CID 82854148
4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 78947881
3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82846972
4-amino-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82741535
4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid
CID 138001320
4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide
CID 81495206
2-amino-N-methyl-N-(oxolan-3-yl)pyridine-4-sulfonamide
CID 82743975
4-(hydroxymethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745836
4-(1-hydroxyethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82748017
5-amino-2-fluoro-N,4-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82740574
N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 99859364
N-methyl-N-(oxolan-3-yl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 82742932

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide (CID 82854734) is 3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide is CN(C1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is NGBXBJLPUBRJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5S/c1-13(8-4-5-19-7-8)20(17,18)9-2-3-11(14(15)16)10(12)6-9/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide?
3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 304.30 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 82854734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).