2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile

C20H22N2O3S — CID 110638544

IUPAC2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(OCC2CCCN(S(=O)(=O)c3ccccc3C#N)C2)c1
InChIInChI=1S/C20H22N2O3S/c1-16-6-4-9-19(12-16)25-15-17-7-5-11-22(14-17)26(23,24)20-10-3-2-8-18(20)13-21/h2-4,6,8-10,12,17H,5,7,11,14-15H2,1H3
InChIKeyZITJNITWJYJQMJ-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.35
Rot. Bonds5

About 2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile

2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 110638544) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID110638544
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(OCC2CCCN(S(=O)(=O)c3ccccc3C#N)C2)c1
InChIInChI=1S/C20H22N2O3S/c1-16-6-4-9-19(12-16)25-15-17-7-5-11-22(14-17)26(23,24)20-10-3-2-8-18(20)13-21/h2-4,6,8-10,12,17H,5,7,11,14-15H2,1H3
InChIKeyZITJNITWJYJQMJ-UHFFFAOYSA-N
XLogP3.35
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine
CID 110410609
2-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 62358133
2-(3-aminopiperidin-1-yl)sulfonylbenzonitrile
CID 43096470
1-(2-cyanophenyl)sulfonyl-N-methyl-N-[2-(3-methylphenoxy)ethyl]piperidine-4-carboxamide
CID 24506314
1-(2-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 86972427
6-methyl-5-[3-[(3-methylphenoxy)methyl]piperidine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 70782735
1-(2,5-dimethoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 110410424
2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63264321
2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 110639107
2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
CID 155981899
3-(ethoxymethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 110418161
1-(4-methoxy-3-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 110410419

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile (CID 110638544) is 2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile is Cc1cccc(OCC2CCCN(S(=O)(=O)c3ccccc3C#N)C2)c1.
What is the InChIKey of 2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is ZITJNITWJYJQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-16-6-4-9-19(12-16)25-15-17-7-5-11-22(14-17)26(23,24)20-10-3-2-8-18(20)13-21/h2-4,6,8-10,12,17H,5,7,11,14-15H2,1H3.
What are the key properties of 2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile?
2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 370.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 110638544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).