3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile

C13H16N2O4S — CID 81219812

IUPAC3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCOC(CO)C2)c1
InChIInChI=1S/C13H16N2O4S/c14-7-11-2-1-3-12(6-11)10-20(17,18)15-4-5-19-13(8-15)9-16/h1-3,6,13,16H,4-5,8-10H2
InChIKeyPWAUADVTUGOCMX-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.08
Rot. Bonds4

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

3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile (PubChem CID 81219812) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
PubChem CID81219812
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCOC(CO)C2)c1
InChIInChI=1S/C13H16N2O4S/c14-7-11-2-1-3-12(6-11)10-20(17,18)15-4-5-19-13(8-15)9-16/h1-3,6,13,16H,4-5,8-10H2
InChIKeyPWAUADVTUGOCMX-UHFFFAOYSA-N
XLogP0.08
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 129394379
3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid
CID 81193587
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43589681
3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 129399974
3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 66260603
2-benzyl-4-benzylsulfonylmorpholine
CID 71801614
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile
CID 124740854
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 103576343
3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115312346
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120585487
N-(3-cyanophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]propanamide
CID 79835043

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile (CID 81219812) is 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile is N#Cc1cccc(CS(=O)(=O)N2CCOC(CO)C2)c1.
What is the InChIKey of 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile?
The InChIKey is PWAUADVTUGOCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c14-7-11-2-1-3-12(6-11)10-20(17,18)15-4-5-19-13(8-15)9-16/h1-3,6,13,16H,4-5,8-10H2.
What are the key properties of 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile?
3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile has a molecular weight of 296.35 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 81219812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).