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

C14H17BrFNO3S — CID 139689582

IUPACmethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCOC(=O)C(Sc1cc(NC(C)=O)c(F)cc1Br)C(C)C
InChIInChI=1S/C14H17BrFNO3S/c1-7(2)13(14(19)20-4)21-12-6-11(17-8(3)18)10(16)5-9(12)15/h5-7,13H,1-4H3,(H,17,18)
InChIKeyHOZQPTZSNKUINV-UHFFFAOYSA-N
MW378.26 g/mol
LogP3.84
Rot. Bonds5

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

methyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate (PubChem CID 139689582) has the molecular formula C14H17BrFNO3S and a molecular weight of 378.26 g/mol. Its IUPAC name is methyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
PubChem CID139689582
Molecular FormulaC14H17BrFNO3S
Molecular Weight378.26 g/mol
Exact Mass377.01
IUPAC Namemethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCOC(=O)C(Sc1cc(NC(C)=O)c(F)cc1Br)C(C)C
InChIInChI=1S/C14H17BrFNO3S/c1-7(2)13(14(19)20-4)21-12-6-11(17-8(3)18)10(16)5-9(12)15/h5-7,13H,1-4H3,(H,17,18)
InChIKeyHOZQPTZSNKUINV-UHFFFAOYSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5-Acetamido-2-bromo-4-fluorophenyl)sulfanyl]acetic acid
CID 13563758
2-Methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689418
Ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689423
Methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpentanoate
CID 139689432
Butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689435
Ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689446
Propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689447
Methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689452
Butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689454
Butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689455
Tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689461
Tert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689467

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The IUPAC name of methyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate (CID 139689582) is methyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for methyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The canonical SMILES for methyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate is COC(=O)C(Sc1cc(NC(C)=O)c(F)cc1Br)C(C)C.
What is the InChIKey of methyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The InChIKey is HOZQPTZSNKUINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO3S/c1-7(2)13(14(19)20-4)21-12-6-11(17-8(3)18)10(16)5-9(12)15/h5-7,13H,1-4H3,(H,17,18).
What are the key properties of methyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
methyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate has a molecular weight of 378.26 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).