propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate

C18H25F2NO3S — CID 139689499

IUPACpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
SMILESCCCOC(=O)C(Sc1cc(NC(=O)C(C)C)c(F)cc1F)C(C)C
InChIInChI=1S/C18H25F2NO3S/c1-6-7-24-18(23)16(10(2)3)25-15-9-14(12(19)8-13(15)20)21-17(22)11(4)5/h8-11,16H,6-7H2,1-5H3,(H,21,22)
InChIKeyBLWNMHYOEXYEFN-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.63
Rot. Bonds8

About propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate

propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate (PubChem CID 139689499) has the molecular formula C18H25F2NO3S and a molecular weight of 373.47 g/mol. Its IUPAC name is propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namepropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
PubChem CID139689499
Molecular FormulaC18H25F2NO3S
Molecular Weight373.47 g/mol
Exact Mass373.15
IUPAC Namepropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
SMILESCCCOC(=O)C(Sc1cc(NC(=O)C(C)C)c(F)cc1F)C(C)C
InChIInChI=1S/C18H25F2NO3S/c1-6-7-24-18(23)16(10(2)3)25-15-9-14(12(19)8-13(15)20)21-17(22)11(4)5/h8-11,16H,6-7H2,1-5H3,(H,21,22)
InChIKeyBLWNMHYOEXYEFN-UHFFFAOYSA-N
XLogP4.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689511
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139690331
methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139690150
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690257
propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689814
2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689876
tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689749
butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690087
tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689706
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689567

Frequently Asked Questions

What is the IUPAC name of propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The IUPAC name of propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate (CID 139689499) is propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate.
What is the SMILES notation for propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The canonical SMILES for propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate is CCCOC(=O)C(Sc1cc(NC(=O)C(C)C)c(F)cc1F)C(C)C.
What is the InChIKey of propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The InChIKey is BLWNMHYOEXYEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO3S/c1-6-7-24-18(23)16(10(2)3)25-15-9-14(12(19)8-13(15)20)21-17(22)11(4)5/h8-11,16H,6-7H2,1-5H3,(H,21,22).
What are the key properties of propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate has a molecular weight of 373.47 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).