4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide

C9H10FNO3S — CID 97180789

IUPAC4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1CO1)c1ccc(F)cc1
InChIInChI=1S/C9H10FNO3S/c10-7-1-3-9(4-2-7)15(12,13)11-5-8-6-14-8/h1-4,8,11H,5-6H2/t8-/m0/s1
InChIKeyOSWSJBAGTXWEBM-QMMMGPOBSA-N
MW231.25 g/mol
LogP0.50
Rot. Bonds4

About 4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide

4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide (PubChem CID 97180789) has the molecular formula C9H10FNO3S and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
PubChem CID97180789
Molecular FormulaC9H10FNO3S
Molecular Weight231.25 g/mol
Exact Mass231.04
IUPAC Name4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1CO1)c1ccc(F)cc1
InChIInChI=1S/C9H10FNO3S/c10-7-1-3-9(4-2-7)15(12,13)11-5-8-6-14-8/h1-4,8,11H,5-6H2/t8-/m0/s1
InChIKeyOSWSJBAGTXWEBM-QMMMGPOBSA-N
XLogP0.50
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
CID 10398836
4-fluoro-N-[(4-methylcyclohexyl)methyl]benzenesulfonamide
CID 55136827
N-(1,4-dioxan-2-ylmethyl)-4-(propylamino)benzenesulfonamide
CID 62146549
4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide
CID 103697427
N-[2-(4-fluorophenyl)ethyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9392189
4-fluoro-N-[[4-(4-methoxyphenyl)-5-oxomorpholin-2-yl]methyl]benzenesulfonamide
CID 110367600
N-[[3-(4-ethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-fluorobenzenesulfonamide
CID 110328213
N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide
CID 106136048
4-fluoro-N-[(6-methylpiperidin-3-yl)methyl]benzenesulfonamide
CID 63008897
4-fluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121109566
N-(morpholin-2-ylmethyl)-4-propan-2-ylbenzenesulfonamide
CID 115323924
4-cyclohexyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide
CID 94606731

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide (CID 97180789) is 4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide is O=S(=O)(NC[C@H]1CO1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The InChIKey is OSWSJBAGTXWEBM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10FNO3S/c10-7-1-3-9(4-2-7)15(12,13)11-5-8-6-14-8/h1-4,8,11H,5-6H2/t8-/m0/s1.
What are the key properties of 4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide has a molecular weight of 231.25 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 97180789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).