ethyl 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoate

C14H20FNO4S — CID 70855560

IUPACethyl 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(CN(C)S(C)(=O)=O)c(F)c1
InChIInChI=1S/C14H20FNO4S/c1-5-20-14(17)10(2)11-6-7-12(13(15)8-11)9-16(3)21(4,18)19/h6-8,10H,5,9H2,1-4H3
InChIKeyCXMIJEBQAUHGOK-UHFFFAOYSA-N
MW317.38 g/mol
LogP1.88
Rot. Bonds6

About ethyl 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoate

ethyl 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoate (PubChem CID 70855560) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoate
PubChem CID70855560
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Nameethyl 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(CN(C)S(C)(=O)=O)c(F)c1
InChIInChI=1S/C14H20FNO4S/c1-5-20-14(17)10(2)11-6-7-12(13(15)8-11)9-16(3)21(4,18)19/h6-8,10H,5,9H2,1-4H3
InChIKeyCXMIJEBQAUHGOK-UHFFFAOYSA-N
XLogP1.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoate?
The IUPAC name of ethyl 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoate (CID 70855560) is ethyl 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoate is CCOC(=O)C(C)c1ccc(CN(C)S(C)(=O)=O)c(F)c1.
What is the InChIKey of ethyl 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoate?
The InChIKey is CXMIJEBQAUHGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-5-20-14(17)10(2)11-6-7-12(13(15)8-11)9-16(3)21(4,18)19/h6-8,10H,5,9H2,1-4H3.
What are the key properties of ethyl 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoate?
ethyl 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoate has a molecular weight of 317.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoate is sourced from PubChem (CID 70855560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).