methyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate

C14H18F3N3O4S — CID 177315527

IUPACmethyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate
SMILESCNS(=O)(=O)c1ccc(NC2CN(CC(F)(F)F)C2)c(C(=O)OC)c1
InChIInChI=1S/C14H18F3N3O4S/c1-18-25(22,23)10-3-4-12(11(5-10)13(21)24-2)19-9-6-20(7-9)8-14(15,16)17/h3-5,9,18-19H,6-8H2,1-2H3
InChIKeyYNUMCMJJUPKRQS-UHFFFAOYSA-N
MW381.38 g/mol
LogP1.04
Rot. Bonds6

About methyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate

methyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate (PubChem CID 177315527) has the molecular formula C14H18F3N3O4S and a molecular weight of 381.38 g/mol. Its IUPAC name is methyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate
PubChem CID177315527
Molecular FormulaC14H18F3N3O4S
Molecular Weight381.38 g/mol
Exact Mass381.10
IUPAC Namemethyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate
SMILESCNS(=O)(=O)c1ccc(NC2CN(CC(F)(F)F)C2)c(C(=O)OC)c1
InChIInChI=1S/C14H18F3N3O4S/c1-18-25(22,23)10-3-4-12(11(5-10)13(21)24-2)19-9-6-20(7-9)8-14(15,16)17/h3-5,9,18-19H,6-8H2,1-2H3
InChIKeyYNUMCMJJUPKRQS-UHFFFAOYSA-N
XLogP1.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate?
The IUPAC name of methyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate (CID 177315527) is methyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate?
The canonical SMILES for methyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate is CNS(=O)(=O)c1ccc(NC2CN(CC(F)(F)F)C2)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate?
The InChIKey is YNUMCMJJUPKRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O4S/c1-18-25(22,23)10-3-4-12(11(5-10)13(21)24-2)19-9-6-20(7-9)8-14(15,16)17/h3-5,9,18-19H,6-8H2,1-2H3.
What are the key properties of methyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate?
methyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate has a molecular weight of 381.38 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate is sourced from PubChem (CID 177315527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).