2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile

C13H15FN2O3S — CID 103931359

IUPAC2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(F)c2C#N)C[C@H](C)O1
InChIInChI=1S/C13H15FN2O3S/c1-9-7-16(8-10(2)19-9)20(17,18)13-5-3-4-12(14)11(13)6-15/h3-5,9-10H,7-8H2,1-2H3/t9-,10+
InChIKeyHEILUIJJIDLJRP-AOOOYVTPSA-N
MW298.34 g/mol
LogP1.50
Rot. Bonds2

About 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile (PubChem CID 103931359) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile
PubChem CID103931359
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(F)c2C#N)C[C@H](C)O1
InChIInChI=1S/C13H15FN2O3S/c1-9-7-16(8-10(2)19-9)20(17,18)13-5-3-4-12(14)11(13)6-15/h3-5,9-10H,7-8H2,1-2H3/t9-,10+
InChIKeyHEILUIJJIDLJRP-AOOOYVTPSA-N
XLogP1.50
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile
CID 79036980
2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 104976623
(2S,6R)-4-[5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylnaphthalen-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 27151755
2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 103871431
2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile
CID 97253290
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 7510224
2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile
CID 95781642
2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
CID 103835705
2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 129335781
1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine
CID 104961563
2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 128992465
4-(5-fluoro-2-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 46452449

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile (CID 103931359) is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile is C[C@@H]1CN(S(=O)(=O)c2cccc(F)c2C#N)C[C@H](C)O1.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile?
The InChIKey is HEILUIJJIDLJRP-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c1-9-7-16(8-10(2)19-9)20(17,18)13-5-3-4-12(14)11(13)6-15/h3-5,9-10H,7-8H2,1-2H3/t9-,10+.
What are the key properties of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile?
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile has a molecular weight of 298.34 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile is sourced from PubChem (CID 103931359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).