1-(3-cyanophenyl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide

C16H23N3O2S — CID 120666430

IUPAC1-(3-cyanophenyl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide
SMILESCC1(C)CCCNC1CNS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C16H23N3O2S/c1-16(2)7-4-8-18-15(16)11-19-22(20,21)12-14-6-3-5-13(9-14)10-17/h3,5-6,9,15,18-19H,4,7-8,11-12H2,1-2H3
InChIKeyHQWUFNUHBCXAIQ-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.76
Rot. Bonds5

About 1-(3-cyanophenyl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide

1-(3-cyanophenyl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide (PubChem CID 120666430) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide
PubChem CID120666430
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-(3-cyanophenyl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide
SMILESCC1(C)CCCNC1CNS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C16H23N3O2S/c1-16(2)7-4-8-18-15(16)11-19-22(20,21)12-14-6-3-5-13(9-14)10-17/h3,5-6,9,15,18-19H,4,7-8,11-12H2,1-2H3
InChIKeyHQWUFNUHBCXAIQ-UHFFFAOYSA-N
XLogP1.76
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyanophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]methanesulfonamide
CID 104972420
1-(3-cyanophenyl)-N-(2-methylpiperidin-3-yl)methanesulfonamide
CID 114695190
1-cyano-N-[(3,3-dimethylpiperidin-2-yl)methyl]propane-1-sulfonamide
CID 114083935
1-cyclopentyl-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide
CID 119052640
methyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride
CID 120666424
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
1-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclobutyl]methanesulfonamide
CID 115902984
1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
CID 115755079
1-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclohexyl]methanesulfonamide
CID 62519734
1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide
CID 114616443
1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
3-cyano-N-[(2,2-dimethylcyclopropyl)methyl]benzenesulfonamide
CID 103659810

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide (CID 120666430) is 1-(3-cyanophenyl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide is CC1(C)CCCNC1CNS(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide?
The InChIKey is HQWUFNUHBCXAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-16(2)7-4-8-18-15(16)11-19-22(20,21)12-14-6-3-5-13(9-14)10-17/h3,5-6,9,15,18-19H,4,7-8,11-12H2,1-2H3.
What are the key properties of 1-(3-cyanophenyl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide?
1-(3-cyanophenyl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide has a molecular weight of 321.45 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]methanesulfonamide is sourced from PubChem (CID 120666430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).