methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate

C16H14F3NO5S — CID 25331588

IUPACmethyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2ccccc2OCC(F)(F)F)c1
InChIInChI=1S/C16H14F3NO5S/c1-24-15(21)11-5-4-6-12(9-11)26(22,23)20-13-7-2-3-8-14(13)25-10-16(17,18)19/h2-9,20H,10H2,1H3
InChIKeyHNWIDZDQCSYETJ-UHFFFAOYSA-N
MW389.35 g/mol
LogP3.22
Rot. Bonds6

About methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate

methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate (PubChem CID 25331588) has the molecular formula C16H14F3NO5S and a molecular weight of 389.35 g/mol. Its IUPAC name is methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate
PubChem CID25331588
Molecular FormulaC16H14F3NO5S
Molecular Weight389.35 g/mol
Exact Mass389.05
IUPAC Namemethyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2ccccc2OCC(F)(F)F)c1
InChIInChI=1S/C16H14F3NO5S/c1-24-15(21)11-5-4-6-12(9-11)26(22,23)20-13-7-2-3-8-14(13)25-10-16(17,18)19/h2-9,20H,10H2,1H3
InChIKeyHNWIDZDQCSYETJ-UHFFFAOYSA-N
XLogP3.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]oxymethyl]benzoate
CID 30768646
methyl 3-[(2-iodophenyl)sulfamoyl]benzoate
CID 31699712
propan-2-yl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 35468470
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate
CID 71932078
N-(2-methoxyphenyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 26538254
3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide
CID 86949018
3-(methanesulfonamido)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 33370284
3-[(2-methoxyphenyl)sulfamoyl]-N-(2-methylbutan-2-yl)benzamide
CID 51185857
(4-carbamoylphenyl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 43039121
methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate
CID 22671955
methyl 3-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate
CID 36575546

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate (CID 25331588) is methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Nc2ccccc2OCC(F)(F)F)c1.
What is the InChIKey of methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate?
The InChIKey is HNWIDZDQCSYETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO5S/c1-24-15(21)11-5-4-6-12(9-11)26(22,23)20-13-7-2-3-8-14(13)25-10-16(17,18)19/h2-9,20H,10H2,1H3.
What are the key properties of methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate?
methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate has a molecular weight of 389.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 25331588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).