2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine

C21H26Cl2N4O2S — CID 25013817

IUPAC2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4cncc(Cl)n4)CC3)CC2)cc1Cl
InChIInChI=1S/C21H26Cl2N4O2S/c1-30(28,29)19-3-2-17(12-18(19)22)26-8-4-15(5-9-26)16-6-10-27(11-7-16)21-14-24-13-20(23)25-21/h2-3,12-16H,4-11H2,1H3
InChIKeyTUPXZDWFYHTVIH-UHFFFAOYSA-N
MW469.44 g/mol
LogP4.32
Rot. Bonds4

About 2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine

2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine (PubChem CID 25013817) has the molecular formula C21H26Cl2N4O2S and a molecular weight of 469.44 g/mol. Its IUPAC name is 2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine.

Molecular Properties

Compound Name2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine
PubChem CID25013817
Molecular FormulaC21H26Cl2N4O2S
Molecular Weight469.44 g/mol
Exact Mass468.12
IUPAC Name2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4cncc(Cl)n4)CC3)CC2)cc1Cl
InChIInChI=1S/C21H26Cl2N4O2S/c1-30(28,29)19-3-2-17(12-18(19)22)26-8-4-15(5-9-26)16-6-10-27(11-7-16)21-14-24-13-20(23)25-21/h2-3,12-16H,4-11H2,1H3
InChIKeyTUPXZDWFYHTVIH-UHFFFAOYSA-N
XLogP4.32
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine?
The IUPAC name of 2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine (CID 25013817) is 2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine.
What is the SMILES notation for 2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine?
The canonical SMILES for 2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine is CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4cncc(Cl)n4)CC3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine?
The InChIKey is TUPXZDWFYHTVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O2S/c1-30(28,29)19-3-2-17(12-18(19)22)26-8-4-15(5-9-26)16-6-10-27(11-7-16)21-14-24-13-20(23)25-21/h2-3,12-16H,4-11H2,1H3.
What are the key properties of 2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine?
2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine has a molecular weight of 469.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine is sourced from PubChem (CID 25013817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).