ethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate

C13H21NO6S — CID 172588932

IUPACethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate
SMILESCC.COC(=O)CCS(=O)(=O)c1c(OC)ccnc1OC
InChIInChI=1S/C11H15NO6S.C2H6/c1-16-8-4-6-12-11(18-3)10(8)19(14,15)7-5-9(13)17-2;1-2/h4,6H,5,7H2,1-3H3;1-2H3
InChIKeyAAPMZXDISPCRPB-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.46
Rot. Bonds6

About ethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate

ethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate (PubChem CID 172588932) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is ethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate.

Molecular Properties

Compound Nameethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate
PubChem CID172588932
Molecular FormulaC13H21NO6S
Molecular Weight319.38 g/mol
Exact Mass319.11
IUPAC Nameethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate
SMILESCC.COC(=O)CCS(=O)(=O)c1c(OC)ccnc1OC
InChIInChI=1S/C11H15NO6S.C2H6/c1-16-8-4-6-12-11(18-3)10(8)19(14,15)7-5-9(13)17-2;1-2/h4,6H,5,7H2,1-3H3;1-2H3
InChIKeyAAPMZXDISPCRPB-UHFFFAOYSA-N
XLogP1.46
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate?
The IUPAC name of ethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate (CID 172588932) is ethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate.
What is the SMILES notation for ethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate?
The canonical SMILES for ethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate is CC.COC(=O)CCS(=O)(=O)c1c(OC)ccnc1OC.
What is the InChIKey of ethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate?
The InChIKey is AAPMZXDISPCRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S.C2H6/c1-16-8-4-6-12-11(18-3)10(8)19(14,15)7-5-9(13)17-2;1-2/h4,6H,5,7H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate?
ethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate has a molecular weight of 319.38 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate is sourced from PubChem (CID 172588932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).