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

C11H11BrF3NO3S — CID 59162622

IUPAC2-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C[C@H]1CO1)S(=O)(=O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H11BrF3NO3S/c1-16(5-8-6-19-8)20(17,18)10-3-2-7(4-9(10)12)11(13,14)15/h2-4,8H,5-6H2,1H3/t8-/m0/s1
InChIKeyCUMFRKNMYIJRLI-QMMMGPOBSA-N
MW374.18 g/mol
LogP2.49
Rot. Bonds4

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

2-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 59162622) has the molecular formula C11H11BrF3NO3S and a molecular weight of 374.18 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID59162622
Molecular FormulaC11H11BrF3NO3S
Molecular Weight374.18 g/mol
Exact Mass372.96
IUPAC Name2-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C[C@H]1CO1)S(=O)(=O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H11BrF3NO3S/c1-16(5-8-6-19-8)20(17,18)10-3-2-7(4-9(10)12)11(13,14)15/h2-4,8H,5-6H2,1H3/t8-/m0/s1
InChIKeyCUMFRKNMYIJRLI-QMMMGPOBSA-N
XLogP2.49
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 52.49
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-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 59162622) is 2-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is CN(C[C@H]1CO1)S(=O)(=O)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CUMFRKNMYIJRLI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11BrF3NO3S/c1-16(5-8-6-19-8)20(17,18)10-3-2-7(4-9(10)12)11(13,14)15/h2-4,8H,5-6H2,1H3/t8-/m0/s1.
What are the key properties of 2-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
2-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 374.18 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 59162622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).