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

C11H14FNO3S — CID 89119219

IUPAC2-fluoro-N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C[C@H]2CO2)c(F)c1
InChIInChI=1S/C11H14FNO3S/c1-8-3-4-11(10(12)5-8)17(14,15)13(2)6-9-7-16-9/h3-5,9H,6-7H2,1-2H3/t9-/m0/s1
InChIKeyAJUZWBHPWZYLEU-VIFPVBQESA-N
MW259.30 g/mol
LogP1.15
Rot. Bonds4

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

2-fluoro-N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide (PubChem CID 89119219) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-fluoro-N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
PubChem CID89119219
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC Name2-fluoro-N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C[C@H]2CO2)c(F)c1
InChIInChI=1S/C11H14FNO3S/c1-8-3-4-11(10(12)5-8)17(14,15)13(2)6-9-7-16-9/h3-5,9H,6-7H2,1-2H3/t9-/m0/s1
InChIKeyAJUZWBHPWZYLEU-VIFPVBQESA-N
XLogP1.15
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide (CID 89119219) is 2-fluoro-N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C[C@H]2CO2)c(F)c1.
What is the InChIKey of 2-fluoro-N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The InChIKey is AJUZWBHPWZYLEU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-8-3-4-11(10(12)5-8)17(14,15)13(2)6-9-7-16-9/h3-5,9H,6-7H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-fluoro-N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
2-fluoro-N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide has a molecular weight of 259.30 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 89119219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).