butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate

C22H24F3NO3S — CID 139690267

IUPACbutan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate
SMILESCCC(C)OC(=O)C(Sc1cc(NC(=O)c2cccc(F)c2)c(F)cc1F)C(C)C
InChIInChI=1S/C22H24F3NO3S/c1-5-13(4)29-22(28)20(12(2)3)30-19-11-18(16(24)10-17(19)25)26-21(27)14-7-6-8-15(23)9-14/h6-13,20H,5H2,1-4H3,(H,26,27)
InChIKeyOWGZTDUCAUGTJL-UHFFFAOYSA-N
MW439.50 g/mol
LogP5.81
Rot. Bonds8

About butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate

butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate (PubChem CID 139690267) has the molecular formula C22H24F3NO3S and a molecular weight of 439.50 g/mol. Its IUPAC name is butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate
PubChem CID139690267
Molecular FormulaC22H24F3NO3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC Namebutan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate
SMILESCCC(C)OC(=O)C(Sc1cc(NC(=O)c2cccc(F)c2)c(F)cc1F)C(C)C
InChIInChI=1S/C22H24F3NO3S/c1-5-13(4)29-22(28)20(12(2)3)30-19-11-18(16(24)10-17(19)25)26-21(27)14-7-6-8-15(23)9-14/h6-13,20H,5H2,1-4H3,(H,26,27)
InChIKeyOWGZTDUCAUGTJL-UHFFFAOYSA-N
XLogP5.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.81
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
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689969
propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate
CID 139690021
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate
CID 139690098
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690257
2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate
CID 139689724
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
butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689511
tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689706
propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689443
N-(5-amino-2,4-dimethylphenyl)-3-fluorobenzamide
CID 104757128

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate?
The IUPAC name of butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate (CID 139690267) is butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate.
What is the SMILES notation for butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate?
The canonical SMILES for butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate is CCC(C)OC(=O)C(Sc1cc(NC(=O)c2cccc(F)c2)c(F)cc1F)C(C)C.
What is the InChIKey of butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate?
The InChIKey is OWGZTDUCAUGTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3S/c1-5-13(4)29-22(28)20(12(2)3)30-19-11-18(16(24)10-17(19)25)26-21(27)14-7-6-8-15(23)9-14/h6-13,20H,5H2,1-4H3,(H,26,27).
What are the key properties of butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate?
butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate has a molecular weight of 439.50 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139690267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).