2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine

C12H13BrCl2FNO3S — CID 103089906

IUPAC2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)c(F)c2Cl)CC(CBr)O1
InChIInChI=1S/C12H13BrCl2FNO3S/c1-7-5-17(6-8(4-13)20-7)21(18,19)10-3-2-9(14)12(16)11(10)15/h2-3,7-8H,4-6H2,1H3
InChIKeyLSVBXKGTAFSEJP-UHFFFAOYSA-N
MW421.12 g/mol
LogP3.31
Rot. Bonds3

About 2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine

2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine (PubChem CID 103089906) has the molecular formula C12H13BrCl2FNO3S and a molecular weight of 421.12 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine
PubChem CID103089906
Molecular FormulaC12H13BrCl2FNO3S
Molecular Weight421.12 g/mol
Exact Mass418.92
IUPAC Name2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)c(F)c2Cl)CC(CBr)O1
InChIInChI=1S/C12H13BrCl2FNO3S/c1-7-5-17(6-8(4-13)20-7)21(18,19)10-3-2-9(14)12(16)11(10)15/h2-3,7-8H,4-6H2,1H3
InChIKeyLSVBXKGTAFSEJP-UHFFFAOYSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.12
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine
CID 102938147
4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
CID 103089679
2,6-dichloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylaniline
CID 104957703
3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
CID 103089696
5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 103089094
[4-(4-amino-2-chlorophenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102931874
(3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 99828026
2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine
CID 102938149
4-(3,4-dichloro-2-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 50876448
(3R)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 103088611
2-(bromomethyl)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-6-methylmorpholine
CID 102938133
2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120713485

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine?
The IUPAC name of 2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine (CID 103089906) is 2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine.
What is the SMILES notation for 2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine?
The canonical SMILES for 2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine is CC1CN(S(=O)(=O)c2ccc(Cl)c(F)c2Cl)CC(CBr)O1.
What is the InChIKey of 2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine?
The InChIKey is LSVBXKGTAFSEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2FNO3S/c1-7-5-17(6-8(4-13)20-7)21(18,19)10-3-2-9(14)12(16)11(10)15/h2-3,7-8H,4-6H2,1H3.
What are the key properties of 2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine?
2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine has a molecular weight of 421.12 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine is sourced from PubChem (CID 103089906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).