propyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate

C19H19F2NO3S — CID 139689424

IUPACpropyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate
SMILESCCCOC(=O)C(C)Sc1cc(NC(=O)c2ccccc2)c(F)cc1F
InChIInChI=1S/C19H19F2NO3S/c1-3-9-25-19(24)12(2)26-17-11-16(14(20)10-15(17)21)22-18(23)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3,(H,22,23)
InChIKeyZBUWBMQNHGOBRG-UHFFFAOYSA-N
MW379.43 g/mol
LogP4.65
Rot. Bonds7

About propyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate

propyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate (PubChem CID 139689424) has the molecular formula C19H19F2NO3S and a molecular weight of 379.43 g/mol. Its IUPAC name is propyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namepropyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate
PubChem CID139689424
Molecular FormulaC19H19F2NO3S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Namepropyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate
SMILESCCCOC(=O)C(C)Sc1cc(NC(=O)c2ccccc2)c(F)cc1F
InChIInChI=1S/C19H19F2NO3S/c1-3-9-25-19(24)12(2)26-17-11-16(14(20)10-15(17)21)22-18(23)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3,(H,22,23)
InChIKeyZBUWBMQNHGOBRG-UHFFFAOYSA-N
XLogP4.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-(4-phenacylsulfanylphenyl)carbamate
CID 854467
N-[4-(difluoromethylsulfanyl)phenyl]-4-fluorobenzamide
CID 1548689
N-ethyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 2540090
N-(3,5-dimethylphenyl)-2-(2-methoxyethylsulfanyl)benzamide
CID 2218434
N-tert-butyl-4-{[(phenylsulfanyl)acetyl]amino}benzamide
CID 976447
N-tert-butyl-3-[(2-phenylsulfanylacetyl)amino]benzamide
CID 977219
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2096345
2-(2-methoxyethylsulfanyl)-N-(2-propan-2-ylphenyl)benzamide
CID 2218450
N-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide
CID 2218466
N-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzamide
CID 2308454
S-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate
CID 2354743
N-(3-acetylphenyl)-4-phenylsulfanylbutanamide
CID 2521773

Frequently Asked Questions

What is the IUPAC name of propyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate?
The IUPAC name of propyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate (CID 139689424) is propyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate.
What is the SMILES notation for propyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate?
The canonical SMILES for propyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate is CCCOC(=O)C(C)Sc1cc(NC(=O)c2ccccc2)c(F)cc1F.
What is the InChIKey of propyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate?
The InChIKey is ZBUWBMQNHGOBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3S/c1-3-9-25-19(24)12(2)26-17-11-16(14(20)10-15(17)21)22-18(23)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3,(H,22,23).
What are the key properties of propyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate?
propyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate has a molecular weight of 379.43 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(5-benzamido-2,4-difluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 139689424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).