propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate

C21H23F2NO3S — CID 139689969

IUPACpropan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
SMILESCC(C)OC(=O)C(Sc1cc(NC(=O)c2ccccc2)c(F)cc1F)C(C)C
InChIInChI=1S/C21H23F2NO3S/c1-12(2)19(21(26)27-13(3)4)28-18-11-17(15(22)10-16(18)23)24-20(25)14-8-6-5-7-9-14/h5-13,19H,1-4H3,(H,24,25)
InChIKeyOOFAKVDUDDAQHF-UHFFFAOYSA-N
MW407.48 g/mol
LogP5.29
Rot. Bonds7

About propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate

propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate (PubChem CID 139689969) has the molecular formula C21H23F2NO3S and a molecular weight of 407.48 g/mol. Its IUPAC name is propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
PubChem CID139689969
Molecular FormulaC21H23F2NO3S
Molecular Weight407.48 g/mol
Exact Mass407.14
IUPAC Namepropan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
SMILESCC(C)OC(=O)C(Sc1cc(NC(=O)c2ccccc2)c(F)cc1F)C(C)C
InChIInChI=1S/C21H23F2NO3S/c1-12(2)19(21(26)27-13(3)4)28-18-11-17(15(22)10-16(18)23)24-20(25)14-8-6-5-7-9-14/h5-13,19H,1-4H3,(H,24,25)
InChIKeyOOFAKVDUDDAQHF-UHFFFAOYSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.29
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
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-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689716
methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689558
propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689814
propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate
CID 507314
tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689706
ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 139689614
propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689499
butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689511

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The IUPAC name of propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate (CID 139689969) is propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The canonical SMILES for propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate is CC(C)OC(=O)C(Sc1cc(NC(=O)c2ccccc2)c(F)cc1F)C(C)C.
What is the InChIKey of propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The InChIKey is OOFAKVDUDDAQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3S/c1-12(2)19(21(26)27-13(3)4)28-18-11-17(15(22)10-16(18)23)24-20(25)14-8-6-5-7-9-14/h5-13,19H,1-4H3,(H,24,25).
What are the key properties of propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate has a molecular weight of 407.48 g/mol, XLogP of 5.29, 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)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).