methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate

C14H15F6NO4S2 — CID 2736110

IUPACmethyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H15F6NO4S2/c1-25-12(22)11(3-4-26-2)21-27(23,24)10-6-8(13(15,16)17)5-9(7-10)14(18,19)20/h5-7,11,21H,3-4H2,1-2H3/t11-/m0/s1
InChIKeyRGAYLERNFQMFEZ-NSHDSACASA-N
MW439.40 g/mol
LogP3.30
Rot. Bonds7

About methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 2736110) has the molecular formula C14H15F6NO4S2 and a molecular weight of 439.40 g/mol. Its IUPAC name is methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID2736110
Molecular FormulaC14H15F6NO4S2
Molecular Weight439.40 g/mol
Exact Mass439.03
IUPAC Namemethyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H15F6NO4S2/c1-25-12(22)11(3-4-26-2)21-27(23,24)10-6-8(13(15,16)17)5-9(7-10)14(18,19)20/h5-7,11,21H,3-4H2,1-2H3/t11-/m0/s1
InChIKeyRGAYLERNFQMFEZ-NSHDSACASA-N
XLogP3.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate (CID 2736110) is methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is RGAYLERNFQMFEZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H15F6NO4S2/c1-25-12(22)11(3-4-26-2)21-27(23,24)10-6-8(13(15,16)17)5-9(7-10)14(18,19)20/h5-7,11,21H,3-4H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 439.40 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2736110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).