2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate

C15H15F3N4O8S2 — CID 12819686

IUPAC2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2S(=O)(=O)OCC(F)(F)F)n1
InChIInChI=1S/C15H15F3N4O8S2/c1-28-11-7-12(29-2)20-13(19-11)21-14(23)22-31(24,25)9-5-3-4-6-10(9)32(26,27)30-8-15(16,17)18/h3-7H,8H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyDFJSCEXGDWKZES-UHFFFAOYSA-N
MW500.43 g/mol
LogP1.27
Rot. Bonds8

About 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate

2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate (PubChem CID 12819686) has the molecular formula C15H15F3N4O8S2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate
PubChem CID12819686
Molecular FormulaC15H15F3N4O8S2
Molecular Weight500.43 g/mol
Exact Mass500.03
IUPAC Name2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2S(=O)(=O)OCC(F)(F)F)n1
InChIInChI=1S/C15H15F3N4O8S2/c1-28-11-7-12(29-2)20-13(19-11)21-14(23)22-31(24,25)9-5-3-4-6-10(9)32(26,27)30-8-15(16,17)18/h3-7H,8H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyDFJSCEXGDWKZES-UHFFFAOYSA-N
XLogP1.27
TPSA162.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate (CID 12819686) is 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2S(=O)(=O)OCC(F)(F)F)n1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate?
The InChIKey is DFJSCEXGDWKZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O8S2/c1-28-11-7-12(29-2)20-13(19-11)21-14(23)22-31(24,25)9-5-3-4-6-10(9)32(26,27)30-8-15(16,17)18/h3-7H,8H2,1-2H3,(H2,19,20,21,22,23).
What are the key properties of 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate?
2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate has a molecular weight of 500.43 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate is sourced from PubChem (CID 12819686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).