2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile

C15H20N2O3S — CID 79186274

IUPAC2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile
SMILESCCOC1CCCN(S(=O)(=O)c2ccc(CC#N)cc2)C1
InChIInChI=1S/C15H20N2O3S/c1-2-20-14-4-3-11-17(12-14)21(18,19)15-7-5-13(6-8-15)9-10-16/h5-8,14H,2-4,9,11-12H2,1H3
InChIKeyMIOFFDLSNBACFO-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.94
Rot. Bonds5

About 2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile

2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile (PubChem CID 79186274) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile
PubChem CID79186274
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile
SMILESCCOC1CCCN(S(=O)(=O)c2ccc(CC#N)cc2)C1
InChIInChI=1S/C15H20N2O3S/c1-2-20-14-4-3-11-17(12-14)21(18,19)15-7-5-13(6-8-15)9-10-16/h5-8,14H,2-4,9,11-12H2,1H3
InChIKeyMIOFFDLSNBACFO-UHFFFAOYSA-N
XLogP1.94
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203418
(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 81120949
(3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine
CID 97339764
2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 115872304
2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79410030
2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 103976027
2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79185826
2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile
CID 165180543
2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 103721169
2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile
CID 79203535
5-(3-ethoxypiperidin-1-yl)sulfonyl-N-ethylpyridin-2-amine
CID 62153528
1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine
CID 102963933

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile (CID 79186274) is 2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile is CCOC1CCCN(S(=O)(=O)c2ccc(CC#N)cc2)C1.
What is the InChIKey of 2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile?
The InChIKey is MIOFFDLSNBACFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-2-20-14-4-3-11-17(12-14)21(18,19)15-7-5-13(6-8-15)9-10-16/h5-8,14H,2-4,9,11-12H2,1H3.
What are the key properties of 2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile?
2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile has a molecular weight of 308.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile is sourced from PubChem (CID 79186274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).