2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid

C14H11F3N4O6S — CID 23177681

IUPAC2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
SMILESCOc1cc(C(F)(F)F)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIInChI=1S/C14H11F3N4O6S/c1-27-10-6-9(14(15,16)17)18-12(19-10)20-13(24)21-28(25,26)8-5-3-2-4-7(8)11(22)23/h2-6H,1H3,(H,22,23)(H2,18,19,20,21,24)
InChIKeyGQAFKUNVIFQYRN-UHFFFAOYSA-N
MW420.33 g/mol
LogP1.71
Rot. Bonds5

About 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid

2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid (PubChem CID 23177681) has the molecular formula C14H11F3N4O6S and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
PubChem CID23177681
Molecular FormulaC14H11F3N4O6S
Molecular Weight420.33 g/mol
Exact Mass420.04
IUPAC Name2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
SMILESCOc1cc(C(F)(F)F)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIInChI=1S/C14H11F3N4O6S/c1-27-10-6-9(14(15,16)17)18-12(19-10)20-13(24)21-28(25,26)8-5-3-2-4-7(8)11(22)23/h2-6H,1H3,(H,22,23)(H2,18,19,20,21,24)
InChIKeyGQAFKUNVIFQYRN-UHFFFAOYSA-N
XLogP1.71
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 3641925
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 14721641
5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 19819265
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-[(1S,2R)-2-fluoro-1-hydroxypropyl]phenyl]sulfonylurea
CID 101077371
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-carboxylic acid
CID 19390517
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 21274203
1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea
CID 23178446
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid?
The IUPAC name of 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid (CID 23177681) is 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid?
The canonical SMILES for 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid is COc1cc(C(F)(F)F)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid?
The InChIKey is GQAFKUNVIFQYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O6S/c1-27-10-6-9(14(15,16)17)18-12(19-10)20-13(24)21-28(25,26)8-5-3-2-4-7(8)11(22)23/h2-6H,1H3,(H,22,23)(H2,18,19,20,21,24).
What are the key properties of 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid?
2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid has a molecular weight of 420.33 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid is sourced from PubChem (CID 23177681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).