3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline

C16H24N2O2S — CID 63539873

IUPAC3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline
SMILESCC1Cc2ccccc2N(S(=O)(=O)CC2CCNCC2)C1
InChIInChI=1S/C16H24N2O2S/c1-13-10-15-4-2-3-5-16(15)18(11-13)21(19,20)12-14-6-8-17-9-7-14/h2-5,13-14,17H,6-12H2,1H3
InChIKeyYTRGHRKFRYDYHJ-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.01
Rot. Bonds3

About 3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline

3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline (PubChem CID 63539873) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline
PubChem CID63539873
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline
SMILESCC1Cc2ccccc2N(S(=O)(=O)CC2CCNCC2)C1
InChIInChI=1S/C16H24N2O2S/c1-13-10-15-4-2-3-5-16(15)18(11-13)21(19,20)12-14-6-8-17-9-7-14/h2-5,13-14,17H,6-12H2,1H3
InChIKeyYTRGHRKFRYDYHJ-UHFFFAOYSA-N
XLogP2.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline?
The IUPAC name of 3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline (CID 63539873) is 3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline?
The canonical SMILES for 3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline is CC1Cc2ccccc2N(S(=O)(=O)CC2CCNCC2)C1.
What is the InChIKey of 3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline?
The InChIKey is YTRGHRKFRYDYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-13-10-15-4-2-3-5-16(15)18(11-13)21(19,20)12-14-6-8-17-9-7-14/h2-5,13-14,17H,6-12H2,1H3.
What are the key properties of 3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline?
3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline has a molecular weight of 308.45 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 63539873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).