methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate

C15H19ClFNO3S — CID 139690022

IUPACmethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
SMILESCCCC(Sc1cc(NC(=O)CC)c(F)cc1Cl)C(=O)OC
InChIInChI=1S/C15H19ClFNO3S/c1-4-6-12(15(20)21-3)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)
InChIKeyBSVTZEQVRXWMQF-UHFFFAOYSA-N
MW347.84 g/mol
LogP4.26
Rot. Bonds7

About methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate

methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate (PubChem CID 139690022) has the molecular formula C15H19ClFNO3S and a molecular weight of 347.84 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
PubChem CID139690022
Molecular FormulaC15H19ClFNO3S
Molecular Weight347.84 g/mol
Exact Mass347.08
IUPAC Namemethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
SMILESCCCC(Sc1cc(NC(=O)CC)c(F)cc1Cl)C(=O)OC
InChIInChI=1S/C15H19ClFNO3S/c1-4-6-12(15(20)21-3)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)
InChIKeyBSVTZEQVRXWMQF-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

methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
CID 139701345
tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690069
propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139689964
methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate
CID 139689805
butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139701652
butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690087
propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689716

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate?
The IUPAC name of methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate (CID 139690022) is methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate.
What is the SMILES notation for methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate?
The canonical SMILES for methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate is CCCC(Sc1cc(NC(=O)CC)c(F)cc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate?
The InChIKey is BSVTZEQVRXWMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO3S/c1-4-6-12(15(20)21-3)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 methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate?
methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate 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 methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate is sourced from PubChem (CID 139690022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).