4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine

C13H15FN2O4S — CID 107327705

IUPAC4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N1CCOCC1N=C=O
InChIInChI=1S/C13H15FN2O4S/c1-9-5-11(14)6-10(2)13(9)21(18,19)16-3-4-20-7-12(16)15-8-17/h5-6,12H,3-4,7H2,1-2H3
InChIKeyGKGLKFHBEFRUJC-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.13
Rot. Bonds3

About 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine

4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine (PubChem CID 107327705) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine.

Molecular Properties

Compound Name4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine
PubChem CID107327705
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N1CCOCC1N=C=O
InChIInChI=1S/C13H15FN2O4S/c1-9-5-11(14)6-10(2)13(9)21(18,19)16-3-4-20-7-12(16)15-8-17/h5-6,12H,3-4,7H2,1-2H3
InChIKeyGKGLKFHBEFRUJC-UHFFFAOYSA-N
XLogP1.13
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.13
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-methylmorpholine
CID 107326726
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine
CID 107327702
4-(4-bromo-2-fluorophenyl)sulfonyl-3-isocyanatomorpholine
CID 116527642
4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 107327036
5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile
CID 106272249
4-cyclopentylsulfonyl-3-isocyanatomorpholine
CID 105361220
4-(4-fluoro-2,6-dimethylphenyl)sulfonylmorpholine-2-carbonitrile
CID 107327297
2,4,6-trimethyl-3-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 106773727
[4-(4-fluoro-2,6-dimethylphenyl)sulfonylmorpholin-2-yl]methanamine;hydrochloride
CID 120712882
1-[4-(2,4,6-trimethylphenyl)sulfonylmorpholin-3-yl]propan-2-one
CID 136529774
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane
CID 107327191
[(2S)-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107328232

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine?
The IUPAC name of 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine (CID 107327705) is 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine.
What is the SMILES notation for 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine?
The canonical SMILES for 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine is Cc1cc(F)cc(C)c1S(=O)(=O)N1CCOCC1N=C=O.
What is the InChIKey of 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine?
The InChIKey is GKGLKFHBEFRUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-9-5-11(14)6-10(2)13(9)21(18,19)16-3-4-20-7-12(16)15-8-17/h5-6,12H,3-4,7H2,1-2H3.
What are the key properties of 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine?
4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine has a molecular weight of 314.34 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine is sourced from PubChem (CID 107327705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).