methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate

C16H21ClFNO3S — CID 139689805

IUPACmethyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate
SMILESCCCC(=O)Nc1cc(SC(C(=O)OC)C(C)C)c(Cl)cc1F
InChIInChI=1S/C16H21ClFNO3S/c1-5-6-14(20)19-12-8-13(10(17)7-11(12)18)23-15(9(2)3)16(21)22-4/h7-9,15H,5-6H2,1-4H3,(H,19,20)
InChIKeyUYAZEYKNUTVDEB-UHFFFAOYSA-N
MW361.87 g/mol
LogP4.51
Rot. Bonds7

About methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate

methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate (PubChem CID 139689805) has the molecular formula C16H21ClFNO3S and a molecular weight of 361.87 g/mol. Its IUPAC name is methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate
PubChem CID139689805
Molecular FormulaC16H21ClFNO3S
Molecular Weight361.87 g/mol
Exact Mass361.09
IUPAC Namemethyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate
SMILESCCCC(=O)Nc1cc(SC(C(=O)OC)C(C)C)c(Cl)cc1F
InChIInChI=1S/C16H21ClFNO3S/c1-5-6-14(20)19-12-8-13(10(17)7-11(12)18)23-15(9(2)3)16(21)22-4/h7-9,15H,5-6H2,1-4H3,(H,19,20)
InChIKeyUYAZEYKNUTVDEB-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

methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690087
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689898
methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139690022
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690257
methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584
2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701642
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
CID 139701345
O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate
CID 139690212
propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate
CID 139701622

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate?
The IUPAC name of methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate (CID 139689805) is methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate.
What is the SMILES notation for methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate?
The canonical SMILES for methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate is CCCC(=O)Nc1cc(SC(C(=O)OC)C(C)C)c(Cl)cc1F.
What is the InChIKey of methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate?
The InChIKey is UYAZEYKNUTVDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO3S/c1-5-6-14(20)19-12-8-13(10(17)7-11(12)18)23-15(9(2)3)16(21)22-4/h7-9,15H,5-6H2,1-4H3,(H,19,20).
What are the key properties of methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate?
methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate 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-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).