methyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate

C15H19F3N2O5S2 — CID 3844010

IUPACmethyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O5S2/c1-25-14(22)12(6-7-26-2)20-13(21)9-19-27(23,24)11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12,19H,6-7,9H2,1-2H3,(H,20,21)
InChIKeyZOLRMWMKSGPSRS-UHFFFAOYSA-N
MW428.45 g/mol
LogP1.39
Rot. Bonds9

About methyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate

methyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate (PubChem CID 3844010) has the molecular formula C15H19F3N2O5S2 and a molecular weight of 428.45 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate
PubChem CID3844010
Molecular FormulaC15H19F3N2O5S2
Molecular Weight428.45 g/mol
Exact Mass428.07
IUPAC Namemethyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O5S2/c1-25-14(22)12(6-7-26-2)20-13(21)9-19-27(23,24)11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12,19H,6-7,9H2,1-2H3,(H,20,21)
InChIKeyZOLRMWMKSGPSRS-UHFFFAOYSA-N
XLogP1.39
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate (CID 3844010) is methyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate is COC(=O)C(CCSC)NC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate?
The InChIKey is ZOLRMWMKSGPSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O5S2/c1-25-14(22)12(6-7-26-2)20-13(21)9-19-27(23,24)11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12,19H,6-7,9H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate?
methyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate has a molecular weight of 428.45 g/mol, XLogP of 1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate is sourced from PubChem (CID 3844010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).