(2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine

C13H16BrClFNO3S — CID 104961543

IUPAC(2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(Br)cc(CCl)c2F)C[C@H](C)O1
InChIInChI=1S/C13H16BrClFNO3S/c1-8-6-17(7-9(2)20-8)21(18,19)12-4-11(14)3-10(5-15)13(12)16/h3-4,8-9H,5-7H2,1-2H3/t8-,9+
InChIKeyMKPMOPWJZPEGQQ-DTORHVGOSA-N
MW400.70 g/mol
LogP3.12
Rot. Bonds3

About (2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine

(2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine (PubChem CID 104961543) has the molecular formula C13H16BrClFNO3S and a molecular weight of 400.70 g/mol. Its IUPAC name is (2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine
PubChem CID104961543
Molecular FormulaC13H16BrClFNO3S
Molecular Weight400.70 g/mol
Exact Mass398.97
IUPAC Name(2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(Br)cc(CCl)c2F)C[C@H](C)O1
InChIInChI=1S/C13H16BrClFNO3S/c1-8-6-17(7-9(2)20-8)21(18,19)12-4-11(14)3-10(5-15)13(12)16/h3-4,8-9H,5-7H2,1-2H3/t8-,9+
InChIKeyMKPMOPWJZPEGQQ-DTORHVGOSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.70
LogP ≤ 53.12
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

1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine
CID 102969073
(2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine
CID 104961513
4-(2,5-dibromophenyl)sulfonyl-2,6-dimethylmorpholine
CID 45153824
(2S,6R)-4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,6-dimethylmorpholine
CID 103931384
4-(2,4-dibromophenyl)sulfonyl-2,6-dimethylmorpholine
CID 47257434
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline
CID 93398177
[4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-6-methylmorpholin-2-yl]methanol
CID 102932488
4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine
CID 102938147
(2S,6R)-4-(2,5-dibromo-4-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 103931355
4-(5-fluoro-2-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 46452449
2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine
CID 103089906
(2R,6R)-4-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 9185861

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine (CID 104961543) is (2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine is C[C@@H]1CN(S(=O)(=O)c2cc(Br)cc(CCl)c2F)C[C@H](C)O1.
What is the InChIKey of (2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine?
The InChIKey is MKPMOPWJZPEGQQ-DTORHVGOSA-N. The full InChI is InChI=1S/C13H16BrClFNO3S/c1-8-6-17(7-9(2)20-8)21(18,19)12-4-11(14)3-10(5-15)13(12)16/h3-4,8-9H,5-7H2,1-2H3/t8-,9+.
What are the key properties of (2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine?
(2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine has a molecular weight of 400.70 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine is sourced from PubChem (CID 104961543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).