propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate

C21H22F3NO3S — CID 139690021

IUPACpropyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate
SMILESCCCOC(=O)C(CCC)Sc1cc(NC(=O)c2cccc(F)c2)c(F)cc1F
InChIInChI=1S/C21H22F3NO3S/c1-3-6-18(21(27)28-9-4-2)29-19-12-17(15(23)11-16(19)24)25-20(26)13-7-5-8-14(22)10-13/h5,7-8,10-12,18H,3-4,6,9H2,1-2H3,(H,25,26)
InChIKeyJJHKYROUAGCTSB-UHFFFAOYSA-N
MW425.47 g/mol
LogP5.57
Rot. Bonds9

About propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate

propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate (PubChem CID 139690021) has the molecular formula C21H22F3NO3S and a molecular weight of 425.47 g/mol. Its IUPAC name is propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate.

Molecular Properties

Compound Namepropyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate
PubChem CID139690021
Molecular FormulaC21H22F3NO3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Namepropyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate
SMILESCCCOC(=O)C(CCC)Sc1cc(NC(=O)c2cccc(F)c2)c(F)cc1F
InChIInChI=1S/C21H22F3NO3S/c1-3-6-18(21(27)28-9-4-2)29-19-12-17(15(23)11-16(19)24)25-20(26)13-7-5-8-14(22)10-13/h5,7-8,10-12,18H,3-4,6,9H2,1-2H3,(H,25,26)
InChIKeyJJHKYROUAGCTSB-UHFFFAOYSA-N
XLogP5.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate
CID 139689473
butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate
CID 139690267
propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689716
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate
CID 139690098
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139689959
2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate
CID 139689724
propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836849
propyl 2-[(3-fluorobenzoyl)amino]propanoate
CID 6422568
butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpentanoate
CID 139690235
propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689499
O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate
CID 139689777

Frequently Asked Questions

What is the IUPAC name of propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate?
The IUPAC name of propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate (CID 139690021) is propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate.
What is the SMILES notation for propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate?
The canonical SMILES for propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate is CCCOC(=O)C(CCC)Sc1cc(NC(=O)c2cccc(F)c2)c(F)cc1F.
What is the InChIKey of propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate?
The InChIKey is JJHKYROUAGCTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3S/c1-3-6-18(21(27)28-9-4-2)29-19-12-17(15(23)11-16(19)24)25-20(26)13-7-5-8-14(22)10-13/h5,7-8,10-12,18H,3-4,6,9H2,1-2H3,(H,25,26).
What are the key properties of propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate?
propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate has a molecular weight of 425.47 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate is sourced from PubChem (CID 139690021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).