2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate

C16H15F3N4O8S — CID 15616174

IUPAC2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)Oc2ccccc2C(=O)OCC(F)(F)F)n1
InChIInChI=1S/C16H15F3N4O8S/c1-28-11-7-12(29-2)21-14(20-11)22-15(25)23-32(26,27)31-10-6-4-3-5-9(10)13(24)30-8-16(17,18)19/h3-7H,8H2,1-2H3,(H2,20,21,22,23,25)
InChIKeyGCCCDNNXLQGLIT-UHFFFAOYSA-N
MW480.38 g/mol
LogP1.66
Rot. Bonds8

About 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate

2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate (PubChem CID 15616174) has the molecular formula C16H15F3N4O8S and a molecular weight of 480.38 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
PubChem CID15616174
Molecular FormulaC16H15F3N4O8S
Molecular Weight480.38 g/mol
Exact Mass480.06
IUPAC Name2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)Oc2ccccc2C(=O)OCC(F)(F)F)n1
InChIInChI=1S/C16H15F3N4O8S/c1-28-11-7-12(29-2)21-14(20-11)22-15(25)23-32(26,27)31-10-6-4-3-5-9(10)13(24)30-8-16(17,18)19/h3-7H,8H2,1-2H3,(H2,20,21,22,23,25)
InChIKeyGCCCDNNXLQGLIT-UHFFFAOYSA-N
XLogP1.66
TPSA155.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 155521795
propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 155546841
(2-ethoxyphenyl) N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]sulfamate
CID 20762994
2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 23177681
sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide
CID 155567264
[2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate
CID 155547539
ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 14721641
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
CID 13456603
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
CID 19418318
N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 3641925
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea
CID 22118239
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate (CID 15616174) is 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate is COc1cc(OC)nc(NC(=O)NS(=O)(=O)Oc2ccccc2C(=O)OCC(F)(F)F)n1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
The InChIKey is GCCCDNNXLQGLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O8S/c1-28-11-7-12(29-2)21-14(20-11)22-15(25)23-32(26,27)31-10-6-4-3-5-9(10)13(24)30-8-16(17,18)19/h3-7H,8H2,1-2H3,(H2,20,21,22,23,25).
What are the key properties of 2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate has a molecular weight of 480.38 g/mol, XLogP of 1.66, 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)carbamoylsulfamoyloxy]benzoate is sourced from PubChem (CID 15616174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).