2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate

C18H25F2NO3S — CID 139689876

IUPAC2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
SMILESCCC(Sc1cc(NC(=O)C(C)C)c(F)cc1F)C(=O)OCC(C)C
InChIInChI=1S/C18H25F2NO3S/c1-6-15(18(23)24-9-10(2)3)25-16-8-14(12(19)7-13(16)20)21-17(22)11(4)5/h7-8,10-11,15H,6,9H2,1-5H3,(H,21,22)
InChIKeyFKTQZDRQCQSOSI-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.63
Rot. Bonds8

About 2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate

2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate (PubChem CID 139689876) has the molecular formula C18H25F2NO3S and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
PubChem CID139689876
Molecular FormulaC18H25F2NO3S
Molecular Weight373.47 g/mol
Exact Mass373.15
IUPAC Name2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
SMILESCCC(Sc1cc(NC(=O)C(C)C)c(F)cc1F)C(=O)OCC(C)C
InChIInChI=1S/C18H25F2NO3S/c1-6-15(18(23)24-9-10(2)3)25-16-8-14(12(19)7-13(16)20)21-17(22)11(4)5/h7-8,10-11,15H,6,9H2,1-5H3,(H,21,22)
InChIKeyFKTQZDRQCQSOSI-UHFFFAOYSA-N
XLogP4.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139690150
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689631
2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701642
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
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate
CID 139690098
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584
tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate
CID 139689753
propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate
CID 139689473
propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689567

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate?
The IUPAC name of 2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate (CID 139689876) is 2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate.
What is the SMILES notation for 2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate?
The canonical SMILES for 2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate is CCC(Sc1cc(NC(=O)C(C)C)c(F)cc1F)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate?
The InChIKey is FKTQZDRQCQSOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO3S/c1-6-15(18(23)24-9-10(2)3)25-16-8-14(12(19)7-13(16)20)21-17(22)11(4)5/h7-8,10-11,15H,6,9H2,1-5H3,(H,21,22).
What are the key properties of 2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate?
2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate has a molecular weight of 373.47 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate is sourced from PubChem (CID 139689876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).