ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate

C18H17ClFNO3S — CID 139689614

IUPACethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(NC(=O)c2ccccc2)c(F)cc1Cl
InChIInChI=1S/C18H17ClFNO3S/c1-3-24-18(23)11(2)25-16-10-15(14(20)9-13(16)19)21-17(22)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,21,22)
InChIKeyZBXZOTSHCGJTSP-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.78
Rot. Bonds6

About ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate

ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate (PubChem CID 139689614) has the molecular formula C18H17ClFNO3S and a molecular weight of 381.86 g/mol. Its IUPAC name is ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
PubChem CID139689614
Molecular FormulaC18H17ClFNO3S
Molecular Weight381.86 g/mol
Exact Mass381.06
IUPAC Nameethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(NC(=O)c2ccccc2)c(F)cc1Cl
InChIInChI=1S/C18H17ClFNO3S/c1-3-24-18(23)11(2)25-16-10-15(14(20)9-13(16)19)21-17(22)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,21,22)
InChIKeyZBXZOTSHCGJTSP-UHFFFAOYSA-N
XLogP4.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689716
methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689558
propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate
CID 139701622
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate
CID 139690098
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
ethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate
CID 22898333
propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate
CID 507314
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate
CID 139689608
propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689443
propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate
CID 139701575

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate (CID 139689614) is ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate is CCOC(=O)C(C)Sc1cc(NC(=O)c2ccccc2)c(F)cc1Cl.
What is the InChIKey of ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is ZBXZOTSHCGJTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3S/c1-3-24-18(23)11(2)25-16-10-15(14(20)9-13(16)19)21-17(22)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate?
ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate has a molecular weight of 381.86 g/mol, XLogP of 4.78, 6 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-chloro-4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 139689614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).