1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine

C12H19N3O2S — CID 655242

IUPAC1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine
SMILESCCS(=O)(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C12H19N3O2S/c1-2-18(16,17)15-9-7-14(8-10-15)11-12-3-5-13-6-4-12/h3-6H,2,7-11H2,1H3
InChIKeyQBVIAHBQDHSYCL-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.55
Rot. Bonds4

About 1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine

1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine (PubChem CID 655242) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine
PubChem CID655242
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine
SMILESCCS(=O)(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C12H19N3O2S/c1-2-18(16,17)15-9-7-14(8-10-15)11-12-3-5-13-6-4-12/h3-6H,2,7-11H2,1H3
InChIKeyQBVIAHBQDHSYCL-UHFFFAOYSA-N
XLogP0.55
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine?
The IUPAC name of 1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine (CID 655242) is 1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine.
What is the SMILES notation for 1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine?
The canonical SMILES for 1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine is CCS(=O)(=O)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine?
The InChIKey is QBVIAHBQDHSYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-2-18(16,17)15-9-7-14(8-10-15)11-12-3-5-13-6-4-12/h3-6H,2,7-11H2,1H3.
What are the key properties of 1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine?
1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine has a molecular weight of 269.37 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine is sourced from PubChem (CID 655242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).