methyl 2-[3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate

C23H18F3N3O7S — CID 2236586

IUPACmethyl 2-[3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
InChIInChI=1S/C23H18F3N3O7S/c1-34-21(31)14-4-2-3-5-15(14)27-20(30)8-9-37(32,33)22-28-16(11-19(29-22)23(24,25)26)13-6-7-17-18(10-13)36-12-35-17/h2-7,10-11H,8-9,12H2,1H3,(H,27,30)
InChIKeyQITLNUDISIYZNQ-UHFFFAOYSA-N
MW537.47 g/mol
LogP3.48
Rot. Bonds7

About methyl 2-[3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate

methyl 2-[3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate (PubChem CID 2236586) has the molecular formula C23H18F3N3O7S and a molecular weight of 537.47 g/mol. Its IUPAC name is methyl 2-[3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate
PubChem CID2236586
Molecular FormulaC23H18F3N3O7S
Molecular Weight537.47 g/mol
Exact Mass537.08
IUPAC Namemethyl 2-[3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
InChIInChI=1S/C23H18F3N3O7S/c1-34-21(31)14-4-2-3-5-15(14)27-20(30)8-9-37(32,33)22-28-16(11-19(29-22)23(24,25)26)13-6-7-17-18(10-13)36-12-35-17/h2-7,10-11H,8-9,12H2,1H3,(H,27,30)
InChIKeyQITLNUDISIYZNQ-UHFFFAOYSA-N
XLogP3.48
TPSA133.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate?
The IUPAC name of methyl 2-[3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate (CID 2236586) is methyl 2-[3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate?
The InChIKey is QITLNUDISIYZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O7S/c1-34-21(31)14-4-2-3-5-15(14)27-20(30)8-9-37(32,33)22-28-16(11-19(29-22)23(24,25)26)13-6-7-17-18(10-13)36-12-35-17/h2-7,10-11H,8-9,12H2,1H3,(H,27,30).
What are the key properties of methyl 2-[3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate?
methyl 2-[3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate has a molecular weight of 537.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate is sourced from PubChem (CID 2236586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).