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

C13H17N3O3S — CID 129394379

IUPAC3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCO[C@@H](CN)C2)c1
InChIInChI=1S/C13H17N3O3S/c14-7-11-2-1-3-12(6-11)10-20(17,18)16-4-5-19-13(8-15)9-16/h1-3,6,13H,4-5,8-10,15H2/t13-/m0/s1
InChIKeyIMGDCYVHYKAWFP-ZDUSSCGKSA-N
MW295.36 g/mol
LogP0.05
Rot. Bonds4

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

3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile (PubChem CID 129394379) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
PubChem CID129394379
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCO[C@@H](CN)C2)c1
InChIInChI=1S/C13H17N3O3S/c14-7-11-2-1-3-12(6-11)10-20(17,18)16-4-5-19-13(8-15)9-16/h1-3,6,13H,4-5,8-10,15H2/t13-/m0/s1
InChIKeyIMGDCYVHYKAWFP-ZDUSSCGKSA-N
XLogP0.05
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(2S)-2-(aminomethyl)morpholin-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

3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 81219812
3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115312346
3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 129399974
2-benzyl-4-benzylsulfonylmorpholine
CID 71801614
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 103576343
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-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43589681
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120585487
2-[2-(aminomethyl)morpholin-4-yl]sulfonylacetonitrile
CID 114398486
3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid
CID 81193587
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 66260603

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile (CID 129394379) is 3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile is N#Cc1cccc(CS(=O)(=O)N2CCO[C@@H](CN)C2)c1.
What is the InChIKey of 3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile?
The InChIKey is IMGDCYVHYKAWFP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17N3O3S/c14-7-11-2-1-3-12(6-11)10-20(17,18)16-4-5-19-13(8-15)9-16/h1-3,6,13H,4-5,8-10,15H2/t13-/m0/s1.
What are the key properties of 3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile?
3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile has a molecular weight of 295.36 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 129394379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).