propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate

C20H21F2NO3S — CID 139690098

IUPACpropan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate
SMILESCCC(Sc1cc(NC(=O)c2ccccc2)c(F)cc1F)C(=O)OC(C)C
InChIInChI=1S/C20H21F2NO3S/c1-4-17(20(25)26-12(2)3)27-18-11-16(14(21)10-15(18)22)23-19(24)13-8-6-5-7-9-13/h5-12,17H,4H2,1-3H3,(H,23,24)
InChIKeyCUBJUCQODHTSIE-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.04
Rot. Bonds7

About propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate

propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate (PubChem CID 139690098) has the molecular formula C20H21F2NO3S and a molecular weight of 393.46 g/mol. Its IUPAC name is propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate
PubChem CID139690098
Molecular FormulaC20H21F2NO3S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Namepropan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate
SMILESCCC(Sc1cc(NC(=O)c2ccccc2)c(F)cc1F)C(=O)OC(C)C
InChIInChI=1S/C20H21F2NO3S/c1-4-17(20(25)26-12(2)3)27-18-11-16(14(21)10-15(18)22)23-19(24)13-8-6-5-7-9-13/h5-12,17H,4H2,1-3H3,(H,23,24)
InChIKeyCUBJUCQODHTSIE-UHFFFAOYSA-N
XLogP5.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689443
propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate
CID 139689473
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689969
propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689716
ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 139689614
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
methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689558
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 5-benzamido-2-chloro-4-fluorobenzoate
CID 507314

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate?
The IUPAC name of propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate (CID 139690098) is propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate is CCC(Sc1cc(NC(=O)c2ccccc2)c(F)cc1F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate?
The InChIKey is CUBJUCQODHTSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3S/c1-4-17(20(25)26-12(2)3)27-18-11-16(14(21)10-15(18)22)23-19(24)13-8-6-5-7-9-13/h5-12,17H,4H2,1-3H3,(H,23,24).
What are the key properties of propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate?
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate has a molecular weight of 393.46 g/mol, XLogP of 5.04, 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-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 139690098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).