ethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate

C19H19BrFNO3S — CID 139689420

IUPACethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1cc(NC(=O)c2ccccc2)c(F)cc1Br
InChIInChI=1S/C19H19BrFNO3S/c1-3-16(19(24)25-4-2)26-17-11-15(14(21)10-13(17)20)22-18(23)12-8-6-5-7-9-12/h5-11,16H,3-4H2,1-2H3,(H,22,23)
InChIKeyUMWRGORLOZVIFG-UHFFFAOYSA-N
MW440.33 g/mol
LogP5.27
Rot. Bonds7

About ethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate

ethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate (PubChem CID 139689420) has the molecular formula C19H19BrFNO3S and a molecular weight of 440.33 g/mol. Its IUPAC name is ethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
PubChem CID139689420
Molecular FormulaC19H19BrFNO3S
Molecular Weight440.33 g/mol
Exact Mass439.03
IUPAC Nameethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1cc(NC(=O)c2ccccc2)c(F)cc1Br
InChIInChI=1S/C19H19BrFNO3S/c1-3-16(19(24)25-4-2)26-17-11-15(14(21)10-13(17)20)22-18(23)12-8-6-5-7-9-12/h5-11,16H,3-4H2,1-2H3,(H,22,23)
InChIKeyUMWRGORLOZVIFG-UHFFFAOYSA-N
XLogP5.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.33
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide
CID 2218442
S-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate
CID 2391096
[(3-{[(4-Bromophenyl)amino]carbonyl}phenyl)thio]acetic acid
CID 1076687
4-bromo-N-(3-methylsulfanylphenyl)benzamide
CID 836471
N-(4-bromophenyl)-3-(isopropylsulfonyl)benzamide
CID 41148001
N-(4-bromo-2-fluorophenyl)-4-[(phenylsulfanyl)methyl]benzamide
CID 2209525
N1-[3-(methylsulfanyl)phenyl]-4-bromo-2-fluorobenzamide
CID 9072559
4-bromo-2-fluoro-N-(3-methylsulfonylphenyl)benzamide
CID 9072640
2-Ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 121364125
Propyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate
CID 139689424
Methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpentanoate
CID 139689432
Butyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate
CID 139689433

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The IUPAC name of ethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate (CID 139689420) is ethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate is CCOC(=O)C(CC)Sc1cc(NC(=O)c2ccccc2)c(F)cc1Br.
What is the InChIKey of ethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The InChIKey is UMWRGORLOZVIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3S/c1-3-16(19(24)25-4-2)26-17-11-15(14(21)10-13(17)20)22-18(23)12-8-6-5-7-9-12/h5-11,16H,3-4H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate?
ethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate has a molecular weight of 440.33 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 139689420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).