3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile

C19H27N3O2S — CID 46287371

IUPAC3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESCC1CCN(CC2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)CC1
InChIInChI=1S/C19H27N3O2S/c1-16-5-9-21(10-6-16)15-17-7-11-22(12-8-17)25(23,24)19-4-2-3-18(13-19)14-20/h2-4,13,16-17H,5-12,15H2,1H3
InChIKeyHJXRLQMSBWVABL-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.69
Rot. Bonds4

About 3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile

3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 46287371) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID46287371
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESCC1CCN(CC2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)CC1
InChIInChI=1S/C19H27N3O2S/c1-16-5-9-21(10-6-16)15-17-7-11-22(12-8-17)25(23,24)19-4-2-3-18(13-19)14-20/h2-4,13,16-17H,5-12,15H2,1H3
InChIKeyHJXRLQMSBWVABL-UHFFFAOYSA-N
XLogP2.69
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile 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-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
1-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-4-methylpiperidine
CID 46287364
3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile
CID 3258260
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667514
3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119972184
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
1-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methyl]-4-methylpiperidine
CID 46287342
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717
1-(cyclopropylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
CID 110708713
3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 24736283

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile (CID 46287371) is 3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile is CC1CCN(CC2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)CC1.
What is the InChIKey of 3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is HJXRLQMSBWVABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-16-5-9-21(10-6-16)15-17-7-11-22(12-8-17)25(23,24)19-4-2-3-18(13-19)14-20/h2-4,13,16-17H,5-12,15H2,1H3.
What are the key properties of 3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile?
3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 361.51 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 46287371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).