3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile

C13H16N2O3S — CID 7510224

IUPAC3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)C[C@@H](C)O1
InChIInChI=1S/C13H16N2O3S/c1-10-8-15(9-11(2)18-10)19(16,17)13-5-3-4-12(6-13)7-14/h3-6,10-11H,8-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyGKKADYMWRGKYEJ-GHMZBOCLSA-N
MW280.35 g/mol
LogP1.36
Rot. Bonds2

About 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile

3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile (PubChem CID 7510224) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
PubChem CID7510224
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)C[C@@H](C)O1
InChIInChI=1S/C13H16N2O3S/c1-10-8-15(9-11(2)18-10)19(16,17)13-5-3-4-12(6-13)7-14/h3-6,10-11H,8-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyGKKADYMWRGKYEJ-GHMZBOCLSA-N
XLogP1.36
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 63873096
N-(3-cyanophenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
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3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
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3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 35406577
3-[3-[methoxy(methyl)amino]azetidin-1-yl]sulfonylbenzonitrile
CID 136571217
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanol
CID 104959833
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
4-(3-cyanophenyl)sulfonylmorpholine-2-carbonitrile
CID 78946042
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717
4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile
CID 53165002
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile (CID 7510224) is 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile is C[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)C[C@@H](C)O1.
What is the InChIKey of 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile?
The InChIKey is GKKADYMWRGKYEJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-10-8-15(9-11(2)18-10)19(16,17)13-5-3-4-12(6-13)7-14/h3-6,10-11H,8-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile?
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile has a molecular weight of 280.35 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile is sourced from PubChem (CID 7510224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).