1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol

C13H19NO5S2 — CID 47015654

IUPAC1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol
SMILESCS(=O)(=O)c1ccc(N2CCCC(O)C2)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H19NO5S2/c1-20(16,17)11-5-6-12(13(8-11)21(2,18)19)14-7-3-4-10(15)9-14/h5-6,8,10,15H,3-4,7,9H2,1-2H3
InChIKeyWVAOFHNHOUAIEY-UHFFFAOYSA-N
MW333.43 g/mol
LogP0.45
Rot. Bonds3

About 1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol

1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol (PubChem CID 47015654) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol
PubChem CID47015654
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol
SMILESCS(=O)(=O)c1ccc(N2CCCC(O)C2)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H19NO5S2/c1-20(16,17)11-5-6-12(13(8-11)21(2,18)19)14-7-3-4-10(15)9-14/h5-6,8,10,15H,3-4,7,9H2,1-2H3
InChIKeyWVAOFHNHOUAIEY-UHFFFAOYSA-N
XLogP0.45
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol?
The IUPAC name of 1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol (CID 47015654) is 1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol.
What is the SMILES notation for 1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol?
The canonical SMILES for 1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol is CS(=O)(=O)c1ccc(N2CCCC(O)C2)c(S(C)(=O)=O)c1.
What is the InChIKey of 1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol?
The InChIKey is WVAOFHNHOUAIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-20(16,17)11-5-6-12(13(8-11)21(2,18)19)14-7-3-4-10(15)9-14/h5-6,8,10,15H,3-4,7,9H2,1-2H3.
What are the key properties of 1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol?
1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol has a molecular weight of 333.43 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol is sourced from PubChem (CID 47015654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).