2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine

C11H16ClN3O2S — CID 95804524

IUPAC2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine
SMILESCS(=O)(=O)N1CCC[C@@H](Cc2nccnc2Cl)C1
InChIInChI=1S/C11H16ClN3O2S/c1-18(16,17)15-6-2-3-9(8-15)7-10-11(12)14-5-4-13-10/h4-5,9H,2-3,6-8H2,1H3/t9-/m0/s1
InChIKeyZMKLYBPTEZSBTO-VIFPVBQESA-N
MW289.79 g/mol
LogP1.34
Rot. Bonds3

About 2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine

2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine (PubChem CID 95804524) has the molecular formula C11H16ClN3O2S and a molecular weight of 289.79 g/mol. Its IUPAC name is 2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine.

Molecular Properties

Compound Name2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine
PubChem CID95804524
Molecular FormulaC11H16ClN3O2S
Molecular Weight289.79 g/mol
Exact Mass289.07
IUPAC Name2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine
SMILESCS(=O)(=O)N1CCC[C@@H](Cc2nccnc2Cl)C1
InChIInChI=1S/C11H16ClN3O2S/c1-18(16,17)15-6-2-3-9(8-15)7-10-11(12)14-5-4-13-10/h4-5,9H,2-3,6-8H2,1H3/t9-/m0/s1
InChIKeyZMKLYBPTEZSBTO-VIFPVBQESA-N
XLogP1.34
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylphenyl)-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazine
CID 110257699
4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110112210
4-chloro-6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]pyrimidine
CID 95804176
3-[(1-ethylsulfonylpiperidin-3-yl)methyl]-N-methylpyrazin-2-amine
CID 110113242
2-chloro-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine
CID 95804526
(3R)-3-[[3-(dimethylamino)pyrazin-2-yl]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 125014655
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383
2-(1-methylimidazol-2-yl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrazine
CID 124968603
4-[(1-methylsulfonylpiperidin-3-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 106780480
3-[[3-(dimethylamino)pyrazin-2-yl]methyl]-N,N-diethylpiperidine-1-sulfonamide
CID 110113337
5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one
CID 114582769
2-[(1-methylsulfonylpiperidin-3-yl)methyl]-5-pyrrolidin-1-ylpyrazine
CID 110257244

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine?
The IUPAC name of 2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine (CID 95804524) is 2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine.
What is the SMILES notation for 2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine?
The canonical SMILES for 2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine is CS(=O)(=O)N1CCC[C@@H](Cc2nccnc2Cl)C1.
What is the InChIKey of 2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine?
The InChIKey is ZMKLYBPTEZSBTO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16ClN3O2S/c1-18(16,17)15-6-2-3-9(8-15)7-10-11(12)14-5-4-13-10/h4-5,9H,2-3,6-8H2,1H3/t9-/m0/s1.
What are the key properties of 2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine?
2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine has a molecular weight of 289.79 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine is sourced from PubChem (CID 95804524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).