butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate

C16H21BrFNO3S — CID 139689454

IUPACbutyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
SMILESCCCCOC(=O)C(CC)Sc1cc(NC(C)=O)c(F)cc1Br
InChIInChI=1S/C16H21BrFNO3S/c1-4-6-7-22-16(21)14(5-2)23-15-9-13(19-10(3)20)12(18)8-11(15)17/h8-9,14H,4-7H2,1-3H3,(H,19,20)
InChIKeyCMLMBMLDZHPNLY-UHFFFAOYSA-N
MW406.32 g/mol
LogP4.76
Rot. Bonds8

About butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate

butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate (PubChem CID 139689454) has the molecular formula C16H21BrFNO3S and a molecular weight of 406.32 g/mol. Its IUPAC name is butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namebutyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
PubChem CID139689454
Molecular FormulaC16H21BrFNO3S
Molecular Weight406.32 g/mol
Exact Mass405.04
IUPAC Namebutyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
SMILESCCCCOC(=O)C(CC)Sc1cc(NC(C)=O)c(F)cc1Br
InChIInChI=1S/C16H21BrFNO3S/c1-4-6-7-22-16(21)14(5-2)23-15-9-13(19-10(3)20)12(18)8-11(15)17/h8-9,14H,4-7H2,1-3H3,(H,19,20)
InChIKeyCMLMBMLDZHPNLY-UHFFFAOYSA-N
XLogP4.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(5-Acetamido-2-bromo-4-fluorophenyl)sulfanyl]acetic acid
CID 13563758
Ethyl 2-(2-bromo-4-fluoro-5-isocyanatophenyl)sulfanylpropanoate
CID 21804311
2-Methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689418
Ethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689420
Ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689423
Propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689427
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
Butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689450
Methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689452
Butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689455

Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The IUPAC name of butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate (CID 139689454) is butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate.
What is the SMILES notation for butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The canonical SMILES for butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate is CCCCOC(=O)C(CC)Sc1cc(NC(C)=O)c(F)cc1Br.
What is the InChIKey of butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The InChIKey is CMLMBMLDZHPNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO3S/c1-4-6-7-22-16(21)14(5-2)23-15-9-13(19-10(3)20)12(18)8-11(15)17/h8-9,14H,4-7H2,1-3H3,(H,19,20).
What are the key properties of butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate?
butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate has a molecular weight of 406.32 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 139689454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).