4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine

C12H15BrClNO3S — CID 81211858

IUPAC4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine
SMILESCC1COC(CCl)CN1S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H15BrClNO3S/c1-9-8-18-11(6-14)7-15(9)19(16,17)12-4-2-3-10(13)5-12/h2-5,9,11H,6-8H2,1H3
InChIKeyFUSBOFFXWCTDBQ-UHFFFAOYSA-N
MW368.68 g/mol
LogP2.47
Rot. Bonds3

About 4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine

4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine (PubChem CID 81211858) has the molecular formula C12H15BrClNO3S and a molecular weight of 368.68 g/mol. Its IUPAC name is 4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine.

Molecular Properties

Compound Name4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine
PubChem CID81211858
Molecular FormulaC12H15BrClNO3S
Molecular Weight368.68 g/mol
Exact Mass366.96
IUPAC Name4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine
SMILESCC1COC(CCl)CN1S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H15BrClNO3S/c1-9-8-18-11(6-14)7-15(9)19(16,17)12-4-2-3-10(13)5-12/h2-5,9,11H,6-8H2,1H3
InChIKeyFUSBOFFXWCTDBQ-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.68
LogP ≤ 52.47
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-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine
CID 81211764
4-(benzenesulfonyl)-2-benzyl-5-methylmorpholine
CID 110644067
3-(2,5-dimethylmorpholin-4-yl)sulfonylbenzenesulfonyl fluoride
CID 114791367
2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine
CID 81211936
2-(bromomethyl)-4-(4-fluorophenyl)sulfonyl-5-methylmorpholine
CID 81212012
[4-(5-bromo-2-methylphenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81219098
[4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholin-2-yl]methanamine
CID 81217308
[5-methyl-4-(4-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 81219261
2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine
CID 81212099
2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine
CID 81211272
3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 35406577
[4-(4-ethylphenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81219341

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine?
The IUPAC name of 4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine (CID 81211858) is 4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine.
What is the SMILES notation for 4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine?
The canonical SMILES for 4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine is CC1COC(CCl)CN1S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine?
The InChIKey is FUSBOFFXWCTDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO3S/c1-9-8-18-11(6-14)7-15(9)19(16,17)12-4-2-3-10(13)5-12/h2-5,9,11H,6-8H2,1H3.
What are the key properties of 4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine?
4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine has a molecular weight of 368.68 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine is sourced from PubChem (CID 81211858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).