3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride

C13H18ClN3O2S — CID 120585487

IUPAC3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
SMILESCC1CN(S(=O)(=O)Cc2cccc(C#N)c2)CC1N.Cl
InChIInChI=1S/C13H17N3O2S.ClH/c1-10-7-16(8-13(10)15)19(17,18)9-12-4-2-3-11(5-12)6-14;/h2-5,10,13H,7-9,15H2,1H3;1H
InChIKeyVXUICJMRLMZYBQ-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.09
Rot. Bonds3

About 3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride

3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride (PubChem CID 120585487) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
PubChem CID120585487
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
SMILESCC1CN(S(=O)(=O)Cc2cccc(C#N)c2)CC1N.Cl
InChIInChI=1S/C13H17N3O2S.ClH/c1-10-7-16(8-13(10)15)19(17,18)9-12-4-2-3-11(5-12)6-14;/h2-5,10,13H,7-9,15H2,1H3;1H
InChIKeyVXUICJMRLMZYBQ-UHFFFAOYSA-N
XLogP1.09
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 103576343
3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride
CID 119984846
3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120725915
3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 129394379
3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile
CID 61234615
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-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43589681
N-(4-aminocyclohexyl)-1-(3-cyanophenyl)-N-methylmethanesulfonamide
CID 79113614
3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115312346
3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 81219812
3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120714352

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride?
The IUPAC name of 3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride (CID 120585487) is 3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride is CC1CN(S(=O)(=O)Cc2cccc(C#N)c2)CC1N.Cl.
What is the InChIKey of 3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride?
The InChIKey is VXUICJMRLMZYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S.ClH/c1-10-7-16(8-13(10)15)19(17,18)9-12-4-2-3-11(5-12)6-14;/h2-5,10,13H,7-9,15H2,1H3;1H.
What are the key properties of 3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride?
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride has a molecular weight of 315.83 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 120585487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).