2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine

C13H18BrNO3S — CID 102938149

IUPAC2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine
SMILESCc1cccc(S(=O)(=O)N2CC(C)OC(CBr)C2)c1
InChIInChI=1S/C13H18BrNO3S/c1-10-4-3-5-13(6-10)19(16,17)15-8-11(2)18-12(7-14)9-15/h3-6,11-12H,7-9H2,1-2H3
InChIKeyXSFNWYKMMBFKMC-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.17
Rot. Bonds3

About 2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine

2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine (PubChem CID 102938149) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine.

Molecular Properties

Compound Name2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine
PubChem CID102938149
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine
SMILESCc1cccc(S(=O)(=O)N2CC(C)OC(CBr)C2)c1
InChIInChI=1S/C13H18BrNO3S/c1-10-4-3-5-13(6-10)19(16,17)15-8-11(2)18-12(7-14)9-15/h3-6,11-12H,7-9H2,1-2H3
InChIKeyXSFNWYKMMBFKMC-UHFFFAOYSA-N
XLogP2.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-6-methyl-4-(3-methylphenyl)sulfonylmorpholine
CID 110644224
2-(bromomethyl)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-6-methylmorpholine
CID 102938133
[4-(3-aminophenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102931873
(2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine
CID 157367793
2-(bromomethyl)-4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-6-methylmorpholine
CID 102938093
3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 102932309
2-(chloromethyl)-4-(3,4-dimethylphenyl)sulfonyl-6-methylmorpholine
CID 102938072
4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine
CID 102938147
(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 42325544
1,2,6-trimethyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110662414
2-benzyl-4-(3,4-dimethylphenyl)sulfonyl-6-methylmorpholine
CID 110644203
3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80675902

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine?
The IUPAC name of 2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine (CID 102938149) is 2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine.
What is the SMILES notation for 2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine?
The canonical SMILES for 2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine is Cc1cccc(S(=O)(=O)N2CC(C)OC(CBr)C2)c1.
What is the InChIKey of 2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine?
The InChIKey is XSFNWYKMMBFKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-10-4-3-5-13(6-10)19(16,17)15-8-11(2)18-12(7-14)9-15/h3-6,11-12H,7-9H2,1-2H3.
What are the key properties of 2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine?
2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine has a molecular weight of 348.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine is sourced from PubChem (CID 102938149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).