propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate

C18H25ClFNO3S — CID 139690310

IUPACpropyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
SMILESCCCOC(=O)C(CCC)Sc1cc(NC(=O)C(C)C)c(F)cc1Cl
InChIInChI=1S/C18H25ClFNO3S/c1-5-7-15(18(23)24-8-6-2)25-16-10-14(13(20)9-12(16)19)21-17(22)11(3)4/h9-11,15H,5-8H2,1-4H3,(H,21,22)
InChIKeyHGXDMTNPCPOJOX-UHFFFAOYSA-N
MW389.92 g/mol
LogP5.29
Rot. Bonds9

About propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate

propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate (PubChem CID 139690310) has the molecular formula C18H25ClFNO3S and a molecular weight of 389.92 g/mol. Its IUPAC name is propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate.

Molecular Properties

Compound Namepropyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
PubChem CID139690310
Molecular FormulaC18H25ClFNO3S
Molecular Weight389.92 g/mol
Exact Mass389.12
IUPAC Namepropyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
SMILESCCCOC(=O)C(CCC)Sc1cc(NC(=O)C(C)C)c(F)cc1Cl
InChIInChI=1S/C18H25ClFNO3S/c1-5-7-15(18(23)24-8-6-2)25-16-10-14(13(20)9-12(16)19)21-17(22)11(3)4/h9-11,15H,5-8H2,1-4H3,(H,21,22)
InChIKeyHGXDMTNPCPOJOX-UHFFFAOYSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.92
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584
propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664
propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate
CID 139701622
butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
CID 139701345
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689631
methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139690022
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139701652
propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689499
propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689716
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701645
propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139689959

Frequently Asked Questions

What is the IUPAC name of propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
The IUPAC name of propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate (CID 139690310) is propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate.
What is the SMILES notation for propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
The canonical SMILES for propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate is CCCOC(=O)C(CCC)Sc1cc(NC(=O)C(C)C)c(F)cc1Cl.
What is the InChIKey of propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
The InChIKey is HGXDMTNPCPOJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO3S/c1-5-7-15(18(23)24-8-6-2)25-16-10-14(13(20)9-12(16)19)21-17(22)11(3)4/h9-11,15H,5-8H2,1-4H3,(H,21,22).
What are the key properties of propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate has a molecular weight of 389.92 g/mol, XLogP of 5.29, 9 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-methylpropanoylamino)phenyl]sulfanylpentanoate is sourced from PubChem (CID 139690310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).