2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid

C13H12ClF2N5O6S — CID 70130344

IUPAC2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid
SMILESCOC1=NC(Cl)=NC(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)N1C(F)F
InChIInChI=1S/C13H12ClF2N5O6S/c1-27-13-18-9(14)17-11(21(13)10(15)16)19-12(24)20-28(25,26)7-5-3-2-4-6(7)8(22)23/h2-5,10-11H,1H3,(H,22,23)(H2,19,20,24)
InChIKeyTWVXTRXNGDQFFN-UHFFFAOYSA-N
MW439.78 g/mol
LogP0.79
Rot. Bonds5

About 2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid

2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid (PubChem CID 70130344) has the molecular formula C13H12ClF2N5O6S and a molecular weight of 439.78 g/mol. Its IUPAC name is 2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid
PubChem CID70130344
Molecular FormulaC13H12ClF2N5O6S
Molecular Weight439.78 g/mol
Exact Mass439.02
IUPAC Name2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid
SMILESCOC1=NC(Cl)=NC(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)N1C(F)F
InChIInChI=1S/C13H12ClF2N5O6S/c1-27-13-18-9(14)17-11(21(13)10(15)16)19-12(24)20-28(25,26)7-5-3-2-4-6(7)8(22)23/h2-5,10-11H,1H3,(H,22,23)(H2,19,20,24)
InChIKeyTWVXTRXNGDQFFN-UHFFFAOYSA-N
XLogP0.79
TPSA149.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.78
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid?
The IUPAC name of 2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid (CID 70130344) is 2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid?
The canonical SMILES for 2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid is COC1=NC(Cl)=NC(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)N1C(F)F.
What is the InChIKey of 2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid?
The InChIKey is TWVXTRXNGDQFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N5O6S/c1-27-13-18-9(14)17-11(21(13)10(15)16)19-12(24)20-28(25,26)7-5-3-2-4-6(7)8(22)23/h2-5,10-11H,1H3,(H,22,23)(H2,19,20,24).
What are the key properties of 2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid?
2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid has a molecular weight of 439.78 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid is sourced from PubChem (CID 70130344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).