2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline

C16H21N3O2S — CID 167746759

IUPAC2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline
SMILESCS(=O)(=O)CC1CCCN(Cc2cnc3ccccc3n2)C1
InChIInChI=1S/C16H21N3O2S/c1-22(20,21)12-13-5-4-8-19(10-13)11-14-9-17-15-6-2-3-7-16(15)18-14/h2-3,6-7,9,13H,4-5,8,10-12H2,1H3
InChIKeyKGKLXNRHFSYMEQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.89
Rot. Bonds4

About 2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline

2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline (PubChem CID 167746759) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline.

Molecular Properties

Compound Name2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline
PubChem CID167746759
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline
SMILESCS(=O)(=O)CC1CCCN(Cc2cnc3ccccc3n2)C1
InChIInChI=1S/C16H21N3O2S/c1-22(20,21)12-13-5-4-8-19(10-13)11-14-9-17-15-6-2-3-7-16(15)18-14/h2-3,6-7,9,13H,4-5,8,10-12H2,1H3
InChIKeyKGKLXNRHFSYMEQ-UHFFFAOYSA-N
XLogP1.89
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 99940385
5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine
CID 99936698
5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
CID 99929505
2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930028
2-[(4-methylpiperazin-1-yl)methyl]quinoxaline
CID 173270392
2-[(4-cyclopentyloxypiperidin-1-yl)methyl]quinoxaline
CID 126819749
2-(methylsulfonylmethyl)quinoxaline
CID 57254192
4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 99938873
2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 121499720
2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine
CID 124973199
N-[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]methyl]methanesulfonamide
CID 42960018
2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline
CID 171546472

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline?
The IUPAC name of 2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline (CID 167746759) is 2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline.
What is the SMILES notation for 2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline?
The canonical SMILES for 2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline is CS(=O)(=O)CC1CCCN(Cc2cnc3ccccc3n2)C1.
What is the InChIKey of 2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline?
The InChIKey is KGKLXNRHFSYMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-22(20,21)12-13-5-4-8-19(10-13)11-14-9-17-15-6-2-3-7-16(15)18-14/h2-3,6-7,9,13H,4-5,8,10-12H2,1H3.
What are the key properties of 2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline?
2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline has a molecular weight of 319.43 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline is sourced from PubChem (CID 167746759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).