1-ethylsulfonyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine

C13H21N3O3S — CID 53185152

IUPAC1-ethylsulfonyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(OC)nc2)CC1
InChIInChI=1S/C13H21N3O3S/c1-3-20(17,18)16-8-6-15(7-9-16)11-12-4-5-13(19-2)14-10-12/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyNLFHXYRJDBQUKI-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.56
Rot. Bonds5

About 1-ethylsulfonyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine

1-ethylsulfonyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine (PubChem CID 53185152) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine
PubChem CID53185152
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name1-ethylsulfonyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(OC)nc2)CC1
InChIInChI=1S/C13H21N3O3S/c1-3-20(17,18)16-8-6-15(7-9-16)11-12-4-5-13(19-2)14-10-12/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyNLFHXYRJDBQUKI-UHFFFAOYSA-N
XLogP0.56
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine?
The IUPAC name of 1-ethylsulfonyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine (CID 53185152) is 1-ethylsulfonyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine.
What is the SMILES notation for 1-ethylsulfonyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine?
The canonical SMILES for 1-ethylsulfonyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine is CCS(=O)(=O)N1CCN(Cc2ccc(OC)nc2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine?
The InChIKey is NLFHXYRJDBQUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-3-20(17,18)16-8-6-15(7-9-16)11-12-4-5-13(19-2)14-10-12/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine?
1-ethylsulfonyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine has a molecular weight of 299.40 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine is sourced from PubChem (CID 53185152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).