2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile

C14H18N2O2S — CID 161452470

IUPAC2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile
SMILESC[C@@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccc2C#N)C1
InChIInChI=1S/C14H18N2O2S/c1-11-7-8-12(2)16(10-11)19(17,18)14-6-4-3-5-13(14)9-15/h3-6,11-12H,7-8,10H2,1-2H3/t11-,12-/m1/s1
InChIKeyWASDYINSLKAGIF-VXGBXAGGSA-N
MW278.38 g/mol
LogP2.37
Rot. Bonds2

About 2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile

2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile (PubChem CID 161452470) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile
PubChem CID161452470
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile
SMILESC[C@@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccc2C#N)C1
InChIInChI=1S/C14H18N2O2S/c1-11-7-8-12(2)16(10-11)19(17,18)14-6-4-3-5-13(14)9-15/h3-6,11-12H,7-8,10H2,1-2H3/t11-,12-/m1/s1
InChIKeyWASDYINSLKAGIF-VXGBXAGGSA-N
XLogP2.37
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 3523290
2-(2,4-dimethylpiperidin-1-yl)sulfonylbenzonitrile
CID 62330010
1-(2-cyanophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742375
2-(2-benzyl-5-methylmorpholin-4-yl)sulfonylbenzonitrile
CID 110644115
1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422134
2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile
CID 114500080
2-(2-aminoazepan-1-yl)sulfonylbenzonitrile
CID 64560346
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile
CID 66371644
2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile
CID 131703118
2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 110868778
2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 129004156
2-(3-aminopiperidin-1-yl)sulfonylbenzonitrile
CID 43096470

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile (CID 161452470) is 2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile is C[C@@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccc2C#N)C1.
What is the InChIKey of 2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is WASDYINSLKAGIF-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-11-7-8-12(2)16(10-11)19(17,18)14-6-4-3-5-13(14)9-15/h3-6,11-12H,7-8,10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile?
2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 278.38 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 161452470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).