3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide

C16H24N2O2S — CID 75522977

IUPAC3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide
SMILESCC1CCN(C(=O)Nc2ccccc2CS(C)=O)CC1C
InChIInChI=1S/C16H24N2O2S/c1-12-8-9-18(10-13(12)2)16(19)17-15-7-5-4-6-14(15)11-21(3)20/h4-7,12-13H,8-11H2,1-3H3,(H,17,19)
InChIKeyJGYATWWMZLRQQN-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.07
Rot. Bonds3

About 3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide

3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide (PubChem CID 75522977) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide
PubChem CID75522977
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide
SMILESCC1CCN(C(=O)Nc2ccccc2CS(C)=O)CC1C
InChIInChI=1S/C16H24N2O2S/c1-12-8-9-18(10-13(12)2)16(19)17-15-7-5-4-6-14(15)11-21(3)20/h4-7,12-13H,8-11H2,1-3H3,(H,17,19)
InChIKeyJGYATWWMZLRQQN-UHFFFAOYSA-N
XLogP3.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide (CID 75522977) is 3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide is CC1CCN(C(=O)Nc2ccccc2CS(C)=O)CC1C.
What is the InChIKey of 3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is JGYATWWMZLRQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12-8-9-18(10-13(12)2)16(19)17-15-7-5-4-6-14(15)11-21(3)20/h4-7,12-13H,8-11H2,1-3H3,(H,17,19).
What are the key properties of 3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide?
3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 308.45 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 75522977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).