propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate

C21H23ClFNO3S — CID 139689716

IUPACpropan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1cc(NC(=O)c2ccccc2)c(F)cc1Cl)C(=O)OC(C)C
InChIInChI=1S/C21H23ClFNO3S/c1-4-8-18(21(26)27-13(2)3)28-19-12-17(16(23)11-15(19)22)24-20(25)14-9-6-5-7-10-14/h5-7,9-13,18H,4,8H2,1-3H3,(H,24,25)
InChIKeyZTDWFBZUFTVTQI-UHFFFAOYSA-N
MW423.94 g/mol
LogP5.94
Rot. Bonds8

About propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate

propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate (PubChem CID 139689716) has the molecular formula C21H23ClFNO3S and a molecular weight of 423.94 g/mol. Its IUPAC name is propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
PubChem CID139689716
Molecular FormulaC21H23ClFNO3S
Molecular Weight423.94 g/mol
Exact Mass423.11
IUPAC Namepropan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1cc(NC(=O)c2ccccc2)c(F)cc1Cl)C(=O)OC(C)C
InChIInChI=1S/C21H23ClFNO3S/c1-4-8-18(21(26)27-13(2)3)28-19-12-17(16(23)11-15(19)22)24-20(25)14-9-6-5-7-10-14/h5-7,9-13,18H,4,8H2,1-3H3,(H,24,25)
InChIKeyZTDWFBZUFTVTQI-UHFFFAOYSA-N
XLogP5.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 139689614
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate
CID 139690098
propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689443
methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584
methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139690022
propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate
CID 507314
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139701652
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689969
propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate
CID 139689473
propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701699
propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate
CID 139690021

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate?
The IUPAC name of propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate (CID 139689716) is propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate.
What is the SMILES notation for propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate?
The canonical SMILES for propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate is CCCC(Sc1cc(NC(=O)c2ccccc2)c(F)cc1Cl)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate?
The InChIKey is ZTDWFBZUFTVTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO3S/c1-4-8-18(21(26)27-13(2)3)28-19-12-17(16(23)11-15(19)22)24-20(25)14-9-6-5-7-10-14/h5-7,9-13,18H,4,8H2,1-3H3,(H,24,25).
What are the key properties of propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate?
propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate has a molecular weight of 423.94 g/mol, XLogP of 5.94, 8 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-chloro-4-fluorophenyl)sulfanylpentanoate is sourced from PubChem (CID 139689716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).