2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile

C13H16N2O3S — CID 43429177

IUPAC2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile
SMILESCC1COCCN1S(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C13H16N2O3S/c1-11-9-18-7-6-15(11)19(16,17)10-13-5-3-2-4-12(13)8-14/h2-5,11H,6-7,9-10H2,1H3
InChIKeyYGMFJALXFXTSDE-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.11
Rot. Bonds3

About 2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile

2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile (PubChem CID 43429177) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile
PubChem CID43429177
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile
SMILESCC1COCCN1S(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C13H16N2O3S/c1-11-9-18-7-6-15(11)19(16,17)10-13-5-3-2-4-12(13)8-14/h2-5,11H,6-7,9-10H2,1H3
InChIKeyYGMFJALXFXTSDE-UHFFFAOYSA-N
XLogP1.11
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(3R)-3-methylmorpholin-4-yl]sulfonylmethyl]aniline
CID 106773734
2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63845865
2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 66062183
2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 65449385
2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 104976491
(3R)-4-ethylsulfonyl-3-methylmorpholine
CID 106833772
2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43586145
2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile
CID 106833027
1-(2-cyanophenyl)-N-(oxolan-3-yl)methanesulfonamide
CID 80713021
1-[(2-cyanophenyl)methylsulfonyl]piperidine-2-carboxamide
CID 60682897
2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115300309
2-[(4-oxooxan-3-yl)methyl]benzonitrile
CID 71649505

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile (CID 43429177) is 2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile is CC1COCCN1S(=O)(=O)Cc1ccccc1C#N.
What is the InChIKey of 2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile?
The InChIKey is YGMFJALXFXTSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-11-9-18-7-6-15(11)19(16,17)10-13-5-3-2-4-12(13)8-14/h2-5,11H,6-7,9-10H2,1H3.
What are the key properties of 2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile?
2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile has a molecular weight of 280.35 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 43429177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).