ethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate

C14H19F2NO4S2 — CID 135248880

IUPACethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(SCCC(=O)OCC)c1F
InChIInChI=1S/C14H19F2NO4S2/c1-3-9-23(19,20)17-11-6-5-10(15)14(13(11)16)22-8-7-12(18)21-4-2/h5-6,17H,3-4,7-9H2,1-2H3
InChIKeyTUUBQZRYCIAPGZ-UHFFFAOYSA-N
MW367.44 g/mol
LogP3.16
Rot. Bonds9

About ethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate

ethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate (PubChem CID 135248880) has the molecular formula C14H19F2NO4S2 and a molecular weight of 367.44 g/mol. Its IUPAC name is ethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate
PubChem CID135248880
Molecular FormulaC14H19F2NO4S2
Molecular Weight367.44 g/mol
Exact Mass367.07
IUPAC Nameethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(SCCC(=O)OCC)c1F
InChIInChI=1S/C14H19F2NO4S2/c1-3-9-23(19,20)17-11-6-5-10(15)14(13(11)16)22-8-7-12(18)21-4-2/h5-6,17H,3-4,7-9H2,1-2H3
InChIKeyTUUBQZRYCIAPGZ-UHFFFAOYSA-N
XLogP3.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate (CID 135248880) is ethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate is CCCS(=O)(=O)Nc1ccc(F)c(SCCC(=O)OCC)c1F.
What is the InChIKey of ethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate?
The InChIKey is TUUBQZRYCIAPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO4S2/c1-3-9-23(19,20)17-11-6-5-10(15)14(13(11)16)22-8-7-12(18)21-4-2/h5-6,17H,3-4,7-9H2,1-2H3.
What are the key properties of ethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate?
ethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate has a molecular weight of 367.44 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate is sourced from PubChem (CID 135248880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).