methyl (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoate

C22H20F3N3O5S — CID 68937972

IUPACmethyl (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(-n3ccc(C(F)(F)F)n3)ccc12)C(C)C
InChIInChI=1S/C22H20F3N3O5S/c1-12(2)20(21(29)32-3)27-34(30,31)14-5-7-16-15-6-4-13(10-17(15)33-18(16)11-14)28-9-8-19(26-28)22(23,24)25/h4-12,20,27H,1-3H3/t20-/m0/s1
InChIKeyHGDPYVVRHKEBCU-FQEVSTJZSA-N
MW495.48 g/mol
LogP4.27
Rot. Bonds6

About methyl (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoate

methyl (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoate (PubChem CID 68937972) has the molecular formula C22H20F3N3O5S and a molecular weight of 495.48 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoate
PubChem CID68937972
Molecular FormulaC22H20F3N3O5S
Molecular Weight495.48 g/mol
Exact Mass495.11
IUPAC Namemethyl (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(-n3ccc(C(F)(F)F)n3)ccc12)C(C)C
InChIInChI=1S/C22H20F3N3O5S/c1-12(2)20(21(29)32-3)27-34(30,31)14-5-7-16-15-6-4-13(10-17(15)33-18(16)11-14)28-9-8-19(26-28)22(23,24)25/h4-12,20,27H,1-3H3/t20-/m0/s1
InChIKeyHGDPYVVRHKEBCU-FQEVSTJZSA-N
XLogP4.27
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoate (CID 68937972) is methyl (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoate is COC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(-n3ccc(C(F)(F)F)n3)ccc12)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoate?
The InChIKey is HGDPYVVRHKEBCU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20F3N3O5S/c1-12(2)20(21(29)32-3)27-34(30,31)14-5-7-16-15-6-4-13(10-17(15)33-18(16)11-14)28-9-8-19(26-28)22(23,24)25/h4-12,20,27H,1-3H3/t20-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoate?
methyl (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoate has a molecular weight of 495.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoate is sourced from PubChem (CID 68937972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).