3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile

C13H16N2O3S — CID 35406577

IUPAC3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)[C@@H](C)CO1
InChIInChI=1S/C13H16N2O3S/c1-10-9-18-11(2)8-15(10)19(16,17)13-5-3-4-12(6-13)7-14/h3-6,10-11H,8-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyJDLLDXDHKPYDDU-WDEREUQCSA-N
MW280.35 g/mol
LogP1.36
Rot. Bonds2

About 3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile

3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile (PubChem CID 35406577) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile
PubChem CID35406577
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)[C@@H](C)CO1
InChIInChI=1S/C13H16N2O3S/c1-10-9-18-11(2)8-15(10)19(16,17)13-5-3-4-12(6-13)7-14/h3-6,10-11H,8-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyJDLLDXDHKPYDDU-WDEREUQCSA-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

3-(2,5-dimethylmorpholin-4-yl)sulfonylbenzenesulfonyl fluoride
CID 114791367
2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile
CID 47304224
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 7510224
3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
CID 95768190
3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63873096
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
4-(3-cyanophenyl)sulfonylmorpholine-2-carbonitrile
CID 78946042
4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
CID 43544676
(2R,5R)-4-(3-chloro-4-methoxyphenyl)sulfonyl-2,5-dimethylmorpholine
CID 51943139
4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43421867
(2S,5R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2,5-dimethylmorpholine
CID 51682945
(3S)-4-(3-cyanophenyl)sulfonyl-3-methyl-N-phenylpiperazine-1-carboxamide
CID 68758709

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile (CID 35406577) is 3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile is C[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)[C@@H](C)CO1.
What is the InChIKey of 3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile?
The InChIKey is JDLLDXDHKPYDDU-WDEREUQCSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-10-9-18-11(2)8-15(10)19(16,17)13-5-3-4-12(6-13)7-14/h3-6,10-11H,8-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile?
3-[(2R,5S)-2,5-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,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile is sourced from PubChem (CID 35406577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).