4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine

C14H20BrNO3S — CID 169336359

IUPAC4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine
SMILESCCS(=O)(=O)c1ccc(N2CC(C)OC(C)C2)c(Br)c1
InChIInChI=1S/C14H20BrNO3S/c1-4-20(17,18)12-5-6-14(13(15)7-12)16-8-10(2)19-11(3)9-16/h5-7,10-11H,4,8-9H2,1-3H3
InChIKeyOKHRGSSAJNDJJP-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.86
Rot. Bonds3

About 4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine

4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine (PubChem CID 169336359) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine
PubChem CID169336359
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine
SMILESCCS(=O)(=O)c1ccc(N2CC(C)OC(C)C2)c(Br)c1
InChIInChI=1S/C14H20BrNO3S/c1-4-20(17,18)12-5-6-14(13(15)7-12)16-8-10(2)19-11(3)9-16/h5-7,10-11H,4,8-9H2,1-3H3
InChIKeyOKHRGSSAJNDJJP-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine?
The IUPAC name of 4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine (CID 169336359) is 4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine.
What is the SMILES notation for 4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine?
The canonical SMILES for 4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine is CCS(=O)(=O)c1ccc(N2CC(C)OC(C)C2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine?
The InChIKey is OKHRGSSAJNDJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-4-20(17,18)12-5-6-14(13(15)7-12)16-8-10(2)19-11(3)9-16/h5-7,10-11H,4,8-9H2,1-3H3.
What are the key properties of 4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine?
4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine has a molecular weight of 362.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine is sourced from PubChem (CID 169336359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).