propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate

C17H23ClFNO3S — CID 139701622

IUPACpropyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate
SMILESCCCOC(=O)C(C)Sc1cc(NC(=O)C(C)CC)c(F)cc1Cl
InChIInChI=1S/C17H23ClFNO3S/c1-5-7-23-17(22)11(4)24-15-9-14(13(19)8-12(15)18)20-16(21)10(3)6-2/h8-11H,5-7H2,1-4H3,(H,20,21)
InChIKeyYBMXZSNKUTUWSB-UHFFFAOYSA-N
MW375.89 g/mol
LogP4.90
Rot. Bonds8

About propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate

propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate (PubChem CID 139701622) has the molecular formula C17H23ClFNO3S and a molecular weight of 375.89 g/mol. Its IUPAC name is propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namepropyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate
PubChem CID139701622
Molecular FormulaC17H23ClFNO3S
Molecular Weight375.89 g/mol
Exact Mass375.11
IUPAC Namepropyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate
SMILESCCCOC(=O)C(C)Sc1cc(NC(=O)C(C)CC)c(F)cc1Cl
InChIInChI=1S/C17H23ClFNO3S/c1-5-7-23-17(22)11(4)24-15-9-14(13(19)8-12(15)18)20-16(21)10(3)6-2/h8-11H,5-7H2,1-4H3,(H,20,21)
InChIKeyYBMXZSNKUTUWSB-UHFFFAOYSA-N
XLogP4.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.89
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate
CID 139701575
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701645
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 139689614
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
ethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate
CID 22898333
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689642
methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689631
butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate
CID 139701680

Frequently Asked Questions

What is the IUPAC name of propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate?
The IUPAC name of propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate (CID 139701622) is propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate.
What is the SMILES notation for propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate?
The canonical SMILES for propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate is CCCOC(=O)C(C)Sc1cc(NC(=O)C(C)CC)c(F)cc1Cl.
What is the InChIKey of propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate?
The InChIKey is YBMXZSNKUTUWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO3S/c1-5-7-23-17(22)11(4)24-15-9-14(13(19)8-12(15)18)20-16(21)10(3)6-2/h8-11H,5-7H2,1-4H3,(H,20,21).
What are the key properties of propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate?
propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate has a molecular weight of 375.89 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate is sourced from PubChem (CID 139701622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).