4-bromo-3-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide

C10H11BrFNO3S — CID 59162332

IUPAC4-bromo-3-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
SMILESCN(C[C@H]1CO1)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C10H11BrFNO3S/c1-13(5-7-6-16-7)17(14,15)8-2-3-9(11)10(12)4-8/h2-4,7H,5-6H2,1H3/t7-/m0/s1
InChIKeyPETMLPBDNUJMPE-ZETCQYMHSA-N
MW324.17 g/mol
LogP1.61
Rot. Bonds4

About 4-bromo-3-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide

4-bromo-3-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide (PubChem CID 59162332) has the molecular formula C10H11BrFNO3S and a molecular weight of 324.17 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
PubChem CID59162332
Molecular FormulaC10H11BrFNO3S
Molecular Weight324.17 g/mol
Exact Mass322.96
IUPAC Name4-bromo-3-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
SMILESCN(C[C@H]1CO1)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C10H11BrFNO3S/c1-13(5-7-6-16-7)17(14,15)8-2-3-9(11)10(12)4-8/h2-4,7H,5-6H2,1H3/t7-/m0/s1
InChIKeyPETMLPBDNUJMPE-ZETCQYMHSA-N
XLogP1.61
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 51.61
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 4-bromo-3-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide (CID 59162332) is 4-bromo-3-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide is CN(C[C@H]1CO1)S(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The InChIKey is PETMLPBDNUJMPE-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11BrFNO3S/c1-13(5-7-6-16-7)17(14,15)8-2-3-9(11)10(12)4-8/h2-4,7H,5-6H2,1H3/t7-/m0/s1.
What are the key properties of 4-bromo-3-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
4-bromo-3-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide has a molecular weight of 324.17 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 59162332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).