3-butyl-5-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide

C14H20FNO3S — CID 59162792

IUPAC3-butyl-5-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
SMILESCCCCc1cc(F)cc(S(=O)(=O)N(C)C[C@H]2CO2)c1
InChIInChI=1S/C14H20FNO3S/c1-3-4-5-11-6-12(15)8-14(7-11)20(17,18)16(2)9-13-10-19-13/h6-8,13H,3-5,9-10H2,1-2H3/t13-/m0/s1
InChIKeyRYJGRPKDTUQPET-ZDUSSCGKSA-N
MW301.38 g/mol
LogP2.19
Rot. Bonds7

About 3-butyl-5-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide

3-butyl-5-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide (PubChem CID 59162792) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-butyl-5-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-butyl-5-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
PubChem CID59162792
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name3-butyl-5-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
SMILESCCCCc1cc(F)cc(S(=O)(=O)N(C)C[C@H]2CO2)c1
InChIInChI=1S/C14H20FNO3S/c1-3-4-5-11-6-12(15)8-14(7-11)20(17,18)16(2)9-13-10-19-13/h6-8,13H,3-5,9-10H2,1-2H3/t13-/m0/s1
InChIKeyRYJGRPKDTUQPET-ZDUSSCGKSA-N
XLogP2.19
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.19
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 3-butyl-5-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-butyl-5-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide (CID 59162792) is 3-butyl-5-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-butyl-5-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-butyl-5-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide is CCCCc1cc(F)cc(S(=O)(=O)N(C)C[C@H]2CO2)c1.
What is the InChIKey of 3-butyl-5-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The InChIKey is RYJGRPKDTUQPET-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-3-4-5-11-6-12(15)8-14(7-11)20(17,18)16(2)9-13-10-19-13/h6-8,13H,3-5,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-butyl-5-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
3-butyl-5-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide has a molecular weight of 301.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 59162792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).