butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate

C17H23BrFNO3S — CID 139689859

IUPACbutyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
SMILESCCCCOC(=O)C(CC)Sc1cc(NC(=O)CC)c(F)cc1Br
InChIInChI=1S/C17H23BrFNO3S/c1-4-7-8-23-17(22)14(5-2)24-15-10-13(20-16(21)6-3)12(19)9-11(15)18/h9-10,14H,4-8H2,1-3H3,(H,20,21)
InChIKeyNVNLTDOKRLAOFV-UHFFFAOYSA-N
MW420.34 g/mol
LogP5.15
Rot. Bonds9

About butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate

butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate (PubChem CID 139689859) has the molecular formula C17H23BrFNO3S and a molecular weight of 420.34 g/mol. Its IUPAC name is butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Namebutyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
PubChem CID139689859
Molecular FormulaC17H23BrFNO3S
Molecular Weight420.34 g/mol
Exact Mass419.06
IUPAC Namebutyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
SMILESCCCCOC(=O)C(CC)Sc1cc(NC(=O)CC)c(F)cc1Br
InChIInChI=1S/C17H23BrFNO3S/c1-4-7-8-23-17(22)14(5-2)24-15-10-13(20-16(21)6-3)12(19)9-11(15)18/h9-10,14H,4-8H2,1-3H3,(H,20,21)
InChIKeyNVNLTDOKRLAOFV-UHFFFAOYSA-N
XLogP5.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.15
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

butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpentanoate
CID 139690235
propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139689964
propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139689959
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701306
butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690087
butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
CID 139701345
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057
4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid
CID 139689203
butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689435
tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690069
propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689443

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate?
The IUPAC name of butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate (CID 139689859) is butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate.
What is the SMILES notation for butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate?
The canonical SMILES for butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate is CCCCOC(=O)C(CC)Sc1cc(NC(=O)CC)c(F)cc1Br.
What is the InChIKey of butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate?
The InChIKey is NVNLTDOKRLAOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO3S/c1-4-7-8-23-17(22)14(5-2)24-15-10-13(20-16(21)6-3)12(19)9-11(15)18/h9-10,14H,4-8H2,1-3H3,(H,20,21).
What are the key properties of butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate?
butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate has a molecular weight of 420.34 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate is sourced from PubChem (CID 139689859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).