propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate

C16H21BrFNO3S — CID 139690331

IUPACpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCCCOC(=O)C(Sc1cc(NC(C)=O)c(F)cc1Br)C(C)C
InChIInChI=1S/C16H21BrFNO3S/c1-5-6-22-16(21)15(9(2)3)23-14-8-13(19-10(4)20)12(18)7-11(14)17/h7-9,15H,5-6H2,1-4H3,(H,19,20)
InChIKeyWMNKIGDJHBUYNE-UHFFFAOYSA-N
MW406.32 g/mol
LogP4.62
Rot. Bonds7

About propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate

propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate (PubChem CID 139690331) has the molecular formula C16H21BrFNO3S and a molecular weight of 406.32 g/mol. Its IUPAC name is propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namepropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
PubChem CID139690331
Molecular FormulaC16H21BrFNO3S
Molecular Weight406.32 g/mol
Exact Mass405.04
IUPAC Namepropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCCCOC(=O)C(Sc1cc(NC(C)=O)c(F)cc1Br)C(C)C
InChIInChI=1S/C16H21BrFNO3S/c1-5-6-22-16(21)15(9(2)3)23-14-8-13(19-10(4)20)12(18)7-11(14)17/h7-9,15H,5-6H2,1-4H3,(H,19,20)
InChIKeyWMNKIGDJHBUYNE-UHFFFAOYSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057
propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689499
butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpentanoate
CID 139690235
propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139689959
propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689814
butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689511
tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689749
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689567
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-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139689859

Frequently Asked Questions

What is the IUPAC name of propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The IUPAC name of propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate (CID 139690331) is propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The canonical SMILES for propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate is CCCOC(=O)C(Sc1cc(NC(C)=O)c(F)cc1Br)C(C)C.
What is the InChIKey of propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The InChIKey is WMNKIGDJHBUYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO3S/c1-5-6-22-16(21)15(9(2)3)23-14-8-13(19-10(4)20)12(18)7-11(14)17/h7-9,15H,5-6H2,1-4H3,(H,19,20).
What are the key properties of propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate has a molecular weight of 406.32 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139690331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).