4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine

C11H10BrFN2O4S — CID 116527642

IUPAC4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine
SMILESO=C=NC1COCCN1S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H10BrFN2O4S/c12-8-1-2-10(9(13)5-8)20(17,18)15-3-4-19-6-11(15)14-7-16/h1-2,5,11H,3-4,6H2
InChIKeyJUKIMBRBYPHZSL-UHFFFAOYSA-N
MW365.18 g/mol
LogP1.27
Rot. Bonds3

About 4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine

4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine (PubChem CID 116527642) has the molecular formula C11H10BrFN2O4S and a molecular weight of 365.18 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine
PubChem CID116527642
Molecular FormulaC11H10BrFN2O4S
Molecular Weight365.18 g/mol
Exact Mass363.95
IUPAC Name4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine
SMILESO=C=NC1COCCN1S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H10BrFN2O4S/c12-8-1-2-10(9(13)5-8)20(17,18)15-3-4-19-6-11(15)14-7-16/h1-2,5,11H,3-4,6H2
InChIKeyJUKIMBRBYPHZSL-UHFFFAOYSA-N
XLogP1.27
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine
CID 107327705
5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile
CID 106272249
[3-fluoro-4-(3-methylmorpholin-4-yl)sulfonylphenyl]methanol
CID 79187452
1-(4-bromo-2-fluorophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 116528534
4-cyclopentylsulfonyl-3-isocyanatomorpholine
CID 105361220
[1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 116527858
1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine
CID 116530001
1-(4-bromo-2-fluorophenyl)sulfonylpiperazine-2-carboxylic acid
CID 116527916
5-bromo-2-(3-ethylmorpholin-4-yl)sulfonylaniline
CID 43611692
5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 116527932
1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708382
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 116528265

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine (CID 116527642) is 4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine is O=C=NC1COCCN1S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine?
The InChIKey is JUKIMBRBYPHZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O4S/c12-8-1-2-10(9(13)5-8)20(17,18)15-3-4-19-6-11(15)14-7-16/h1-2,5,11H,3-4,6H2.
What are the key properties of 4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine?
4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine has a molecular weight of 365.18 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine is sourced from PubChem (CID 116527642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).