methyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate

C17H13F3N2O7S — CID 53051912

IUPACmethyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21
InChIInChI=1S/C17H13F3N2O7S/c1-27-15(23)9-22-13-7-6-12(8-14(13)28-16(22)24)30(25,26)21-10-2-4-11(5-3-10)29-17(18,19)20/h2-8,21H,9H2,1H3
InChIKeyBXSUKZYKKBLTTK-UHFFFAOYSA-N
MW446.36 g/mol
LogP2.47
Rot. Bonds6

About methyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate

methyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate (PubChem CID 53051912) has the molecular formula C17H13F3N2O7S and a molecular weight of 446.36 g/mol. Its IUPAC name is methyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate
PubChem CID53051912
Molecular FormulaC17H13F3N2O7S
Molecular Weight446.36 g/mol
Exact Mass446.04
IUPAC Namemethyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21
InChIInChI=1S/C17H13F3N2O7S/c1-27-15(23)9-22-13-7-6-12(8-14(13)28-16(22)24)30(25,26)21-10-2-4-11(5-3-10)29-17(18,19)20/h2-8,21H,9H2,1H3
InChIKeyBXSUKZYKKBLTTK-UHFFFAOYSA-N
XLogP2.47
TPSA116.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-[(4-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051829
methyl 2-[6-[(3-chlorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051808
methyl 2-[2-oxo-6-(pyridin-3-ylsulfamoyl)-1,3-benzoxazol-3-yl]acetate
CID 53051805
propyl 2-[6-[(4-ethoxyphenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051993
methyl 2-[6-[(2,5-difluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051796
methyl 2-[6-[(4-chloro-2-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051904
methyl 2-[6-[(5-methylfuran-2-yl)methylsulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051909
methyl 2-[6-[(5-methyl-2-pyridinyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051804
methyl 2-[2-oxo-6-[[(2S)-2-phenylpropyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate
CID 95063550
ethyl 2-[6-[(2,4-dimethoxyphenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 20866117
3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide
CID 100500053
propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53052022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate (CID 53051912) is methyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate is COC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21.
What is the InChIKey of methyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate?
The InChIKey is BXSUKZYKKBLTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O7S/c1-27-15(23)9-22-13-7-6-12(8-14(13)28-16(22)24)30(25,26)21-10-2-4-11(5-3-10)29-17(18,19)20/h2-8,21H,9H2,1H3.
What are the key properties of methyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate?
methyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate has a molecular weight of 446.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate is sourced from PubChem (CID 53051912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).