methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate

C11H13F3N2O4S — CID 114811459

IUPACmethyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate
SMILESCOC(=O)c1cc(C)ccc1NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C11H13F3N2O4S/c1-7-3-4-9(8(5-7)10(17)20-2)16-21(18,19)15-6-11(12,13)14/h3-5,15-16H,6H2,1-2H3
InChIKeyUVAJPKQAJJFNTQ-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.59
Rot. Bonds5

About methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate

methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate (PubChem CID 114811459) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate
PubChem CID114811459
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Namemethyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate
SMILESCOC(=O)c1cc(C)ccc1NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C11H13F3N2O4S/c1-7-3-4-9(8(5-7)10(17)20-2)16-21(18,19)15-6-11(12,13)14/h3-5,15-16H,6H2,1-2H3
InChIKeyUVAJPKQAJJFNTQ-UHFFFAOYSA-N
XLogP1.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate?
The IUPAC name of methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate (CID 114811459) is methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate.
What is the SMILES notation for methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate?
The canonical SMILES for methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate is COC(=O)c1cc(C)ccc1NS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate?
The InChIKey is UVAJPKQAJJFNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-7-3-4-9(8(5-7)10(17)20-2)16-21(18,19)15-6-11(12,13)14/h3-5,15-16H,6H2,1-2H3.
What are the key properties of methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate?
methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate has a molecular weight of 326.30 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate is sourced from PubChem (CID 114811459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).