methyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate

C15H13F3N4O5S2 — CID 14773043

IUPACmethyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(SC)cc(C(F)(F)F)n1
InChIInChI=1S/C15H13F3N4O5S2/c1-27-12(23)8-5-3-4-6-9(8)29(25,26)22-14(24)21-13-19-10(15(16,17)18)7-11(20-13)28-2/h3-7H,1-2H3,(H2,19,20,21,22,24)
InChIKeyGICJZIIJTBDHDI-UHFFFAOYSA-N
MW450.42 g/mol
LogP2.51
Rot. Bonds5

About methyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate

methyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate (PubChem CID 14773043) has the molecular formula C15H13F3N4O5S2 and a molecular weight of 450.42 g/mol. Its IUPAC name is methyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
PubChem CID14773043
Molecular FormulaC15H13F3N4O5S2
Molecular Weight450.42 g/mol
Exact Mass450.03
IUPAC Namemethyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(SC)cc(C(F)(F)F)n1
InChIInChI=1S/C15H13F3N4O5S2/c1-27-12(23)8-5-3-4-6-9(8)29(25,26)22-14(24)21-13-19-10(15(16,17)18)7-11(20-13)28-2/h3-7H,1-2H3,(H2,19,20,21,22,24)
InChIKeyGICJZIIJTBDHDI-UHFFFAOYSA-N
XLogP2.51
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sulfometuron-methyl
CID 52997
Oxasulfuron
CID 86443
Sulfometuron
CID 52998
Monosulfuron ester
CID 10545784
Methyl 4-(((4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)thio)methyl)benzoate
CID 24320925
Methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201870
Methiopyrsulfuron
CID 57418266
methyl 2-[(4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 2726826
methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 2726827
Methyl 2-[(4-methoxy-6-methyl-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 13176578
Methyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
CID 14773033
methyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate
CID 2819204

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate (CID 14773043) is methyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(SC)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
The InChIKey is GICJZIIJTBDHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O5S2/c1-27-12(23)8-5-3-4-6-9(8)29(25,26)22-14(24)21-13-19-10(15(16,17)18)7-11(20-13)28-2/h3-7H,1-2H3,(H2,19,20,21,22,24).
What are the key properties of methyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
methyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate has a molecular weight of 450.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 14773043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).