2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile

C16H22N2O2S — CID 103721169

IUPAC2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
SMILESCC(C)C1CCN(S(=O)(=O)c2ccc(CC#N)cc2)CC1
InChIInChI=1S/C16H22N2O2S/c1-13(2)15-8-11-18(12-9-15)21(19,20)16-5-3-14(4-6-16)7-10-17/h3-6,13,15H,7-9,11-12H2,1-2H3
InChIKeyYLMHRZQZEHAMES-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.81
Rot. Bonds4

About 2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile

2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile (PubChem CID 103721169) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
PubChem CID103721169
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
SMILESCC(C)C1CCN(S(=O)(=O)c2ccc(CC#N)cc2)CC1
InChIInChI=1S/C16H22N2O2S/c1-13(2)15-8-11-18(12-9-15)21(19,20)16-5-3-14(4-6-16)7-10-17/h3-6,13,15H,7-9,11-12H2,1-2H3
InChIKeyYLMHRZQZEHAMES-UHFFFAOYSA-N
XLogP2.81
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203402
2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 103976027
2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 115872304
2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203418
2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile
CID 165180543
2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79185826
2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid
CID 116681804
4-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 104600089
2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79410030
2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
CID 115671948
2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile
CID 79203535
2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 79186274

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile (CID 103721169) is 2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile is CC(C)C1CCN(S(=O)(=O)c2ccc(CC#N)cc2)CC1.
What is the InChIKey of 2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile?
The InChIKey is YLMHRZQZEHAMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-13(2)15-8-11-18(12-9-15)21(19,20)16-5-3-14(4-6-16)7-10-17/h3-6,13,15H,7-9,11-12H2,1-2H3.
What are the key properties of 2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile?
2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile has a molecular weight of 306.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile is sourced from PubChem (CID 103721169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).