4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide

C10H11FN2O5S — CID 113306312

IUPAC4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2COC2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C10H11FN2O5S/c1-6-2-8(3-9(10(6)11)13(14)15)19(16,17)12-7-4-18-5-7/h2-3,7,12H,4-5H2,1H3
InChIKeyHEHISBGTTSMTOI-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.72
Rot. Bonds4

About 4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide

4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide (PubChem CID 113306312) has the molecular formula C10H11FN2O5S and a molecular weight of 290.27 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide
PubChem CID113306312
Molecular FormulaC10H11FN2O5S
Molecular Weight290.27 g/mol
Exact Mass290.04
IUPAC Name4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2COC2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C10H11FN2O5S/c1-6-2-8(3-9(10(6)11)13(14)15)19(16,17)12-7-4-18-5-7/h2-3,7,12H,4-5H2,1H3
InChIKeyHEHISBGTTSMTOI-UHFFFAOYSA-N
XLogP0.72
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.72
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-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 97341877
4-fluoro-3-methyl-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 97341876
4-fluoro-3,5-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
CID 99819137
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83017405
4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide
CID 107327305
4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 115421786
4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide
CID 105061075
N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide
CID 113306304
4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide
CID 115421983
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide (CID 113306312) is 4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)NC2COC2)cc([N+](=O)[O-])c1F.
What is the InChIKey of 4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide?
The InChIKey is HEHISBGTTSMTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O5S/c1-6-2-8(3-9(10(6)11)13(14)15)19(16,17)12-7-4-18-5-7/h2-3,7,12H,4-5H2,1H3.
What are the key properties of 4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide?
4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide has a molecular weight of 290.27 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide is sourced from PubChem (CID 113306312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).