[2-[[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]phenyl]methanesulfonic acid

C14H13F3N4O8S2 — CID 19920905

IUPAC[2-[[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]phenyl]methanesulfonic acid
SMILESCOc1cc(OC(F)(F)F)nc(NC(=O)NS(=O)(=O)c2ccccc2CS(=O)(=O)O)n1
InChIInChI=1S/C14H13F3N4O8S2/c1-28-10-6-11(29-14(15,16)17)19-12(18-10)20-13(22)21-31(26,27)9-5-3-2-4-8(9)7-30(23,24)25/h2-6H,7H2,1H3,(H,23,24,25)(H2,18,19,20,21,22)
InChIKeyJJUMJZCGTMKJAF-UHFFFAOYSA-N
MW486.41 g/mol
LogP1.28
Rot. Bonds7

About [2-[[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]phenyl]methanesulfonic acid

[2-[[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]phenyl]methanesulfonic acid (PubChem CID 19920905) has the molecular formula C14H13F3N4O8S2 and a molecular weight of 486.41 g/mol. Its IUPAC name is [2-[[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[2-[[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]phenyl]methanesulfonic acid
PubChem CID19920905
Molecular FormulaC14H13F3N4O8S2
Molecular Weight486.41 g/mol
Exact Mass486.01
IUPAC Name[2-[[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]phenyl]methanesulfonic acid
SMILESCOc1cc(OC(F)(F)F)nc(NC(=O)NS(=O)(=O)c2ccccc2CS(=O)(=O)O)n1
InChIInChI=1S/C14H13F3N4O8S2/c1-28-10-6-11(29-14(15,16)17)19-12(18-10)20-13(22)21-31(26,27)9-5-3-2-4-8(9)7-30(23,24)25/h2-6H,7H2,1H3,(H,23,24,25)(H2,18,19,20,21,22)
InChIKeyJJUMJZCGTMKJAF-UHFFFAOYSA-N
XLogP1.28
TPSA173.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]phenyl]methanesulfonic acid?
The IUPAC name of [2-[[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]phenyl]methanesulfonic acid (CID 19920905) is [2-[[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]phenyl]methanesulfonic acid.
What is the SMILES notation for [2-[[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]phenyl]methanesulfonic acid?
The canonical SMILES for [2-[[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]phenyl]methanesulfonic acid is COc1cc(OC(F)(F)F)nc(NC(=O)NS(=O)(=O)c2ccccc2CS(=O)(=O)O)n1.
What is the InChIKey of [2-[[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]phenyl]methanesulfonic acid?
The InChIKey is JJUMJZCGTMKJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O8S2/c1-28-10-6-11(29-14(15,16)17)19-12(18-10)20-13(22)21-31(26,27)9-5-3-2-4-8(9)7-30(23,24)25/h2-6H,7H2,1H3,(H,23,24,25)(H2,18,19,20,21,22).
What are the key properties of [2-[[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]phenyl]methanesulfonic acid?
[2-[[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]phenyl]methanesulfonic acid has a molecular weight of 486.41 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]phenyl]methanesulfonic acid is sourced from PubChem (CID 19920905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).