3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride

C17H24ClN3O2S — CID 120714352

IUPAC3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(CS(=O)(=O)N2CCC(C3CCCN3)CC2)c1
InChIInChI=1S/C17H23N3O2S.ClH/c18-12-14-3-1-4-15(11-14)13-23(21,22)20-9-6-16(7-10-20)17-5-2-8-19-17;/h1,3-4,11,16-17,19H,2,5-10,13H2;1H
InChIKeyCSSILOJXVCVJNM-UHFFFAOYSA-N
MW369.92 g/mol
LogP2.27
Rot. Bonds4

About 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride

3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride (PubChem CID 120714352) has the molecular formula C17H24ClN3O2S and a molecular weight of 369.92 g/mol. Its IUPAC name is 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
PubChem CID120714352
Molecular FormulaC17H24ClN3O2S
Molecular Weight369.92 g/mol
Exact Mass369.13
IUPAC Name3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(CS(=O)(=O)N2CCC(C3CCCN3)CC2)c1
InChIInChI=1S/C17H23N3O2S.ClH/c18-12-14-3-1-4-15(11-14)13-23(21,22)20-9-6-16(7-10-20)17-5-2-8-19-17;/h1,3-4,11,16-17,19H,2,5-10,13H2;1H
InChIKeyCSSILOJXVCVJNM-UHFFFAOYSA-N
XLogP2.27
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride
CID 120714285
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 66260603
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-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120725915
3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115312346
3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride
CID 120825729
3-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63846561
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120585487
1-(3-cyanophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]methanesulfonamide
CID 104972420
1-(3-cyanophenyl)-N-(2-methylpiperidin-3-yl)methanesulfonamide
CID 114695190

Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride?
The IUPAC name of 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride (CID 120714352) is 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride is Cl.N#Cc1cccc(CS(=O)(=O)N2CCC(C3CCCN3)CC2)c1.
What is the InChIKey of 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride?
The InChIKey is CSSILOJXVCVJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S.ClH/c18-12-14-3-1-4-15(11-14)13-23(21,22)20-9-6-16(7-10-20)17-5-2-8-19-17;/h1,3-4,11,16-17,19H,2,5-10,13H2;1H.
What are the key properties of 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride?
3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride has a molecular weight of 369.92 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 120714352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).