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

C16H12ClFN2O6S — CID 53051904

IUPACmethyl 2-[6-[(4-chloro-2-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)ccc21
InChIInChI=1S/C16H12ClFN2O6S/c1-25-15(21)8-20-13-5-3-10(7-14(13)26-16(20)22)27(23,24)19-12-4-2-9(17)6-11(12)18/h2-7,19H,8H2,1H3
InChIKeyLLQXZUBLAFVPDM-UHFFFAOYSA-N
MW414.80 g/mol
LogP2.36
Rot. Bonds5

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

methyl 2-[6-[(4-chloro-2-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate (PubChem CID 53051904) has the molecular formula C16H12ClFN2O6S and a molecular weight of 414.80 g/mol. Its IUPAC name is methyl 2-[6-[(4-chloro-2-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[(4-chloro-2-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
PubChem CID53051904
Molecular FormulaC16H12ClFN2O6S
Molecular Weight414.80 g/mol
Exact Mass414.01
IUPAC Namemethyl 2-[6-[(4-chloro-2-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)ccc21
InChIInChI=1S/C16H12ClFN2O6S/c1-25-15(21)8-20-13-5-3-10(7-14(13)26-16(20)22)27(23,24)19-12-4-2-9(17)6-11(12)18/h2-7,19H,8H2,1H3
InChIKeyLLQXZUBLAFVPDM-UHFFFAOYSA-N
XLogP2.36
TPSA107.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.80
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[6-[(2,5-difluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051796
methyl 2-[6-[(3-chlorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051808
ethyl 2-[6-[(2,4-difluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 126457215
methyl 2-[6-[(4-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051829
methyl 2-[2-oxo-6-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate
CID 53051912
methyl 2-[6-[(5-methyl-2-pyridinyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051804
methyl 2-[2-oxo-6-(pyridin-3-ylsulfamoyl)-1,3-benzoxazol-3-yl]acetate
CID 53051805
ethyl 2-[6-[(2,4-dimethoxyphenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 20866117
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92648292
propyl 2-[6-[(3-chlorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051968
methyl 2-[6-[(5-methylfuran-2-yl)methylsulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051909
methyl 2-[2-oxo-6-[[(2S)-2-phenylpropyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate
CID 95063550

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(4-chloro-2-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-[(4-chloro-2-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate (CID 53051904) is methyl 2-[6-[(4-chloro-2-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[(4-chloro-2-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[(4-chloro-2-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate is COC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)ccc21.
What is the InChIKey of methyl 2-[6-[(4-chloro-2-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate?
The InChIKey is LLQXZUBLAFVPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O6S/c1-25-15(21)8-20-13-5-3-10(7-14(13)26-16(20)22)27(23,24)19-12-4-2-9(17)6-11(12)18/h2-7,19H,8H2,1H3.
What are the key properties of methyl 2-[6-[(4-chloro-2-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate?
methyl 2-[6-[(4-chloro-2-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate has a molecular weight of 414.80 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(4-chloro-2-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate is sourced from PubChem (CID 53051904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).