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

C16H21ClFNO3S — CID 139689584

IUPACmethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
SMILESCCCC(Sc1cc(NC(=O)C(C)C)c(F)cc1Cl)C(=O)OC
InChIInChI=1S/C16H21ClFNO3S/c1-5-6-13(16(21)22-4)23-14-8-12(11(18)7-10(14)17)19-15(20)9(2)3/h7-9,13H,5-6H2,1-4H3,(H,19,20)
InChIKeyUILCIFXQDGATGD-UHFFFAOYSA-N
MW361.87 g/mol
LogP4.51
Rot. Bonds7

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

methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate (PubChem CID 139689584) has the molecular formula C16H21ClFNO3S and a molecular weight of 361.87 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
PubChem CID139689584
Molecular FormulaC16H21ClFNO3S
Molecular Weight361.87 g/mol
Exact Mass361.09
IUPAC Namemethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
SMILESCCCC(Sc1cc(NC(=O)C(C)C)c(F)cc1Cl)C(=O)OC
InChIInChI=1S/C16H21ClFNO3S/c1-5-6-13(16(21)22-4)23-14-8-12(11(18)7-10(14)17)19-15(20)9(2)3/h7-9,13H,5-6H2,1-4H3,(H,19,20)
InChIKeyUILCIFXQDGATGD-UHFFFAOYSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139690022
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689631
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
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701645
propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689716
butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
CID 139701345
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690257
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689642
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
The IUPAC name of methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate (CID 139689584) is methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate.
What is the SMILES notation for methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
The canonical SMILES for methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate is CCCC(Sc1cc(NC(=O)C(C)C)c(F)cc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
The InChIKey is UILCIFXQDGATGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO3S/c1-5-6-13(16(21)22-4)23-14-8-12(11(18)7-10(14)17)19-15(20)9(2)3/h7-9,13H,5-6H2,1-4H3,(H,19,20).
What are the key properties of methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate has a molecular weight of 361.87 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate is sourced from PubChem (CID 139689584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).