propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate

C20H20F3NO3S — CID 139689473

IUPACpropan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate
SMILESCCC(Sc1cc(NC(=O)c2cccc(F)c2)c(F)cc1F)C(=O)OC(C)C
InChIInChI=1S/C20H20F3NO3S/c1-4-17(20(26)27-11(2)3)28-18-10-16(14(22)9-15(18)23)24-19(25)12-6-5-7-13(21)8-12/h5-11,17H,4H2,1-3H3,(H,24,25)
InChIKeyOCPARYAHPANETG-UHFFFAOYSA-N
MW411.45 g/mol
LogP5.18
Rot. Bonds7

About propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate

propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate (PubChem CID 139689473) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate
PubChem CID139689473
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Namepropan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate
SMILESCCC(Sc1cc(NC(=O)c2cccc(F)c2)c(F)cc1F)C(=O)OC(C)C
InChIInChI=1S/C20H20F3NO3S/c1-4-17(20(26)27-11(2)3)28-18-10-16(14(22)9-15(18)23)24-19(25)12-6-5-7-13(21)8-12/h5-11,17H,4H2,1-3H3,(H,24,25)
InChIKeyOCPARYAHPANETG-UHFFFAOYSA-N
XLogP5.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate
CID 139690098
butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate
CID 139690267
propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate
CID 139690021
propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689443
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689969
O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate
CID 139689777
propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689716
2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate
CID 139689724
2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689876
propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate
CID 139689323
propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701699
propan-2-yl 4-[(3-fluorobenzoyl)amino]benzoate
CID 2664505

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate?
The IUPAC name of propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate (CID 139689473) is propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate is CCC(Sc1cc(NC(=O)c2cccc(F)c2)c(F)cc1F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate?
The InChIKey is OCPARYAHPANETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3S/c1-4-17(20(26)27-11(2)3)28-18-10-16(14(22)9-15(18)23)24-19(25)12-6-5-7-13(21)8-12/h5-11,17H,4H2,1-3H3,(H,24,25).
What are the key properties of propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate?
propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate has a molecular weight of 411.45 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate is sourced from PubChem (CID 139689473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).