ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate

C15H19ClFNO3S — CID 139690222

IUPACethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1cc(NC(=O)CC)c(F)cc1Cl
InChIInChI=1S/C15H19ClFNO3S/c1-4-12(15(20)21-6-3)22-13-8-11(18-14(19)5-2)10(17)7-9(13)16/h7-8,12H,4-6H2,1-3H3,(H,18,19)
InChIKeyUXPLVUFYFUOTLZ-UHFFFAOYSA-N
MW347.84 g/mol
LogP4.26
Rot. Bonds7

About ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate

ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate (PubChem CID 139690222) has the molecular formula C15H19ClFNO3S and a molecular weight of 347.84 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
PubChem CID139690222
Molecular FormulaC15H19ClFNO3S
Molecular Weight347.84 g/mol
Exact Mass347.08
IUPAC Nameethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1cc(NC(=O)CC)c(F)cc1Cl
InChIInChI=1S/C15H19ClFNO3S/c1-4-12(15(20)21-6-3)22-13-8-11(18-14(19)5-2)10(17)7-9(13)16/h7-8,12H,4-6H2,1-3H3,(H,18,19)
InChIKeyUXPLVUFYFUOTLZ-UHFFFAOYSA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690069
methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139690022
2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701642
propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701699
butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701306
butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139689859
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689631
butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690087
ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate
CID 139689608
butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
CID 139701345
butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701606
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701645

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate?
The IUPAC name of ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate (CID 139690222) is ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate.
What is the SMILES notation for ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate?
The canonical SMILES for ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate is CCOC(=O)C(CC)Sc1cc(NC(=O)CC)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate?
The InChIKey is UXPLVUFYFUOTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO3S/c1-4-12(15(20)21-6-3)22-13-8-11(18-14(19)5-2)10(17)7-9(13)16/h7-8,12H,4-6H2,1-3H3,(H,18,19).
What are the key properties of ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate?
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate has a molecular weight of 347.84 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate is sourced from PubChem (CID 139690222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).