propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate

C17H23BrFNO3S — CID 139689964

IUPACpropan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
SMILESCCCC(Sc1cc(NC(=O)CC)c(F)cc1Br)C(=O)OC(C)C
InChIInChI=1S/C17H23BrFNO3S/c1-5-7-14(17(22)23-10(3)4)24-15-9-13(20-16(21)6-2)12(19)8-11(15)18/h8-10,14H,5-7H2,1-4H3,(H,20,21)
InChIKeyUMZWJPNVDYEUDR-UHFFFAOYSA-N
MW420.34 g/mol
LogP5.15
Rot. Bonds8

About propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate

propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate (PubChem CID 139689964) has the molecular formula C17H23BrFNO3S and a molecular weight of 420.34 g/mol. Its IUPAC name is propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
PubChem CID139689964
Molecular FormulaC17H23BrFNO3S
Molecular Weight420.34 g/mol
Exact Mass419.06
IUPAC Namepropan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
SMILESCCCC(Sc1cc(NC(=O)CC)c(F)cc1Br)C(=O)OC(C)C
InChIInChI=1S/C17H23BrFNO3S/c1-5-7-14(17(22)23-10(3)4)24-15-9-13(20-16(21)6-2)12(19)8-11(15)18/h8-10,14H,5-7H2,1-4H3,(H,20,21)
InChIKeyUMZWJPNVDYEUDR-UHFFFAOYSA-N
XLogP5.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139689959
butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139689859
butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpentanoate
CID 139690235
methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139690022
propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664
propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689443
propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689716
propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689814
ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate
CID 139689608
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689567
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate?
The IUPAC name of propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate (CID 139689964) is propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate.
What is the SMILES notation for propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate?
The canonical SMILES for propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate is CCCC(Sc1cc(NC(=O)CC)c(F)cc1Br)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate?
The InChIKey is UMZWJPNVDYEUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO3S/c1-5-7-14(17(22)23-10(3)4)24-15-9-13(20-16(21)6-2)12(19)8-11(15)18/h8-10,14H,5-7H2,1-4H3,(H,20,21).
What are the key properties of propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate?
propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate has a molecular weight of 420.34 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate is sourced from PubChem (CID 139689964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).