1-[5-(2-aminoethylsulfonyl)-3-pyridinyl]ethanone

C9H12N2O3S — CID 20802829

IUPAC1-[5-(2-aminoethylsulfonyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(S(=O)(=O)CCN)c1
InChIInChI=1S/C9H12N2O3S/c1-7(12)8-4-9(6-11-5-8)15(13,14)3-2-10/h4-6H,2-3,10H2,1H3
InChIKeyZTXBGVKINFHSOJ-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.02
Rot. Bonds4

About 1-[5-(2-aminoethylsulfonyl)-3-pyridinyl]ethanone

1-[5-(2-aminoethylsulfonyl)-3-pyridinyl]ethanone (PubChem CID 20802829) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 1-[5-(2-aminoethylsulfonyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-(2-aminoethylsulfonyl)-3-pyridinyl]ethanone
PubChem CID20802829
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name1-[5-(2-aminoethylsulfonyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(S(=O)(=O)CCN)c1
InChIInChI=1S/C9H12N2O3S/c1-7(12)8-4-9(6-11-5-8)15(13,14)3-2-10/h4-6H,2-3,10H2,1H3
InChIKeyZTXBGVKINFHSOJ-UHFFFAOYSA-N
XLogP0.02
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-aminoethylsulfonyl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-(2-aminoethylsulfonyl)-3-pyridinyl]ethanone (CID 20802829) is 1-[5-(2-aminoethylsulfonyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-(2-aminoethylsulfonyl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-(2-aminoethylsulfonyl)-3-pyridinyl]ethanone is CC(=O)c1cncc(S(=O)(=O)CCN)c1.
What is the InChIKey of 1-[5-(2-aminoethylsulfonyl)-3-pyridinyl]ethanone?
The InChIKey is ZTXBGVKINFHSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-7(12)8-4-9(6-11-5-8)15(13,14)3-2-10/h4-6H,2-3,10H2,1H3.
What are the key properties of 1-[5-(2-aminoethylsulfonyl)-3-pyridinyl]ethanone?
1-[5-(2-aminoethylsulfonyl)-3-pyridinyl]ethanone has a molecular weight of 228.27 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-aminoethylsulfonyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 20802829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).