4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine

C13H18BrNO3S — CID 110313837

IUPAC4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(CCBr)cc2)CCO1
InChIInChI=1S/C13H18BrNO3S/c1-11-10-15(8-9-18-11)19(16,17)13-4-2-12(3-5-13)6-7-14/h2-5,11H,6-10H2,1H3
InChIKeyZBKMUVPEHYHKMJ-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.03
Rot. Bonds4

About 4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine

4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine (PubChem CID 110313837) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine.

Molecular Properties

Compound Name4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine
PubChem CID110313837
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(CCBr)cc2)CCO1
InChIInChI=1S/C13H18BrNO3S/c1-11-10-15(8-9-18-11)19(16,17)13-4-2-12(3-5-13)6-7-14/h2-5,11H,6-10H2,1H3
InChIKeyZBKMUVPEHYHKMJ-UHFFFAOYSA-N
XLogP2.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.03
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

N-methyl-1-[4-(2-methylmorpholin-4-yl)sulfonylphenyl]methanamine
CID 60822203
4-(4-fluorophenyl)sulfonyl-2-methylmorpholine
CID 43388105
4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 18072868
4-(2-methylmorpholin-4-yl)sulfonylbenzonitrile
CID 24692962
azepan-1-yl-[4-(2-methylmorpholin-4-yl)sulfonylphenyl]methanone
CID 110343797
4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine
CID 65482577
4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol
CID 62968856
2-methyl-5-(2-methylmorpholin-4-yl)sulfonylaniline
CID 43104694
4-(4-fluoro-3-methylphenyl)sulfonyl-2-methylmorpholine
CID 52985823
N-[4-(2-methylmorpholin-4-yl)sulfonylphenyl]butanamide
CID 110352403
(4-ethylpiperazin-1-yl)-[4-(2-methylmorpholin-4-yl)sulfonylphenyl]methanone
CID 110343773
(2R)-2-methyl-4-(2-phenylethylsulfonyl)morpholine
CID 51710241

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine?
The IUPAC name of 4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine (CID 110313837) is 4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine.
What is the SMILES notation for 4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine?
The canonical SMILES for 4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine is CC1CN(S(=O)(=O)c2ccc(CCBr)cc2)CCO1.
What is the InChIKey of 4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine?
The InChIKey is ZBKMUVPEHYHKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-11-10-15(8-9-18-11)19(16,17)13-4-2-12(3-5-13)6-7-14/h2-5,11H,6-10H2,1H3.
What are the key properties of 4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine?
4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine has a molecular weight of 348.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine is sourced from PubChem (CID 110313837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).