ethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate

C12H15NO4S — CID 175473877

IUPACethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate
SMILESCCOC(=O)Cc1cc(S(=O)(=O)C2CC2)ccn1
InChIInChI=1S/C12H15NO4S/c1-2-17-12(14)8-9-7-11(5-6-13-9)18(15,16)10-3-4-10/h5-7,10H,2-4,8H2,1H3
InChIKeyIXWUCBOMWPCRRV-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.12
Rot. Bonds5

About ethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate

ethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate (PubChem CID 175473877) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is ethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate
PubChem CID175473877
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Nameethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate
SMILESCCOC(=O)Cc1cc(S(=O)(=O)C2CC2)ccn1
InChIInChI=1S/C12H15NO4S/c1-2-17-12(14)8-9-7-11(5-6-13-9)18(15,16)10-3-4-10/h5-7,10H,2-4,8H2,1H3
InChIKeyIXWUCBOMWPCRRV-UHFFFAOYSA-N
XLogP1.12
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate?
The IUPAC name of ethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate (CID 175473877) is ethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate.
What is the SMILES notation for ethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate?
The canonical SMILES for ethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate is CCOC(=O)Cc1cc(S(=O)(=O)C2CC2)ccn1.
What is the InChIKey of ethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate?
The InChIKey is IXWUCBOMWPCRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-17-12(14)8-9-7-11(5-6-13-9)18(15,16)10-3-4-10/h5-7,10H,2-4,8H2,1H3.
What are the key properties of ethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate?
ethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate has a molecular weight of 269.32 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate is sourced from PubChem (CID 175473877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).