propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate

C18H25BrFNO3S — CID 139689814

IUPACpropan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
SMILESCC(C)OC(=O)C(Sc1cc(NC(=O)C(C)C)c(F)cc1Br)C(C)C
InChIInChI=1S/C18H25BrFNO3S/c1-9(2)16(18(23)24-11(5)6)25-15-8-14(13(20)7-12(15)19)21-17(22)10(3)4/h7-11,16H,1-6H3,(H,21,22)
InChIKeyBEQAACIQZHYWNX-UHFFFAOYSA-N
MW434.37 g/mol
LogP5.25
Rot. Bonds7

About propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate

propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate (PubChem CID 139689814) has the molecular formula C18H25BrFNO3S and a molecular weight of 434.37 g/mol. Its IUPAC name is propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
PubChem CID139689814
Molecular FormulaC18H25BrFNO3S
Molecular Weight434.37 g/mol
Exact Mass433.07
IUPAC Namepropan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
SMILESCC(C)OC(=O)C(Sc1cc(NC(=O)C(C)C)c(F)cc1Br)C(C)C
InChIInChI=1S/C18H25BrFNO3S/c1-9(2)16(18(23)24-11(5)6)25-15-8-14(13(20)7-12(15)19)21-17(22)10(3)4/h7-11,16H,1-6H3,(H,21,22)
InChIKeyBEQAACIQZHYWNX-UHFFFAOYSA-N
XLogP5.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139690331
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690257
propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689499
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689969
butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689511
propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139689964
methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139690150
propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689443
propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The IUPAC name of propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate (CID 139689814) is propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The canonical SMILES for propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate is CC(C)OC(=O)C(Sc1cc(NC(=O)C(C)C)c(F)cc1Br)C(C)C.
What is the InChIKey of propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The InChIKey is BEQAACIQZHYWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFNO3S/c1-9(2)16(18(23)24-11(5)6)25-15-8-14(13(20)7-12(15)19)21-17(22)10(3)4/h7-11,16H,1-6H3,(H,21,22).
What are the key properties of propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate has a molecular weight of 434.37 g/mol, XLogP of 5.25, 7 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-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).