2-amino-1-[2-(difluoromethoxy)phenyl]sulfonyl-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)guanidine

C13H15F2N7O5S — CID 67905409

IUPAC2-amino-1-[2-(difluoromethoxy)phenyl]sulfonyl-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)guanidine
SMILESCOc1nc(OC)nc(N(C(N)=NN)S(=O)(=O)c2ccccc2OC(F)F)n1
InChIInChI=1S/C13H15F2N7O5S/c1-25-12-18-11(19-13(20-12)26-2)22(10(16)21-17)28(23,24)8-6-4-3-5-7(8)27-9(14)15/h3-6,9H,17H2,1-2H3,(H2,16,21)
InChIKeyYSHWMMBXODOEOZ-UHFFFAOYSA-N
MW419.37 g/mol
LogP-0.13
Rot. Bonds7

About 2-amino-1-[2-(difluoromethoxy)phenyl]sulfonyl-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)guanidine

2-amino-1-[2-(difluoromethoxy)phenyl]sulfonyl-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)guanidine (PubChem CID 67905409) has the molecular formula C13H15F2N7O5S and a molecular weight of 419.37 g/mol. Its IUPAC name is 2-amino-1-[2-(difluoromethoxy)phenyl]sulfonyl-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)guanidine.

Molecular Properties

Compound Name2-amino-1-[2-(difluoromethoxy)phenyl]sulfonyl-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)guanidine
PubChem CID67905409
Molecular FormulaC13H15F2N7O5S
Molecular Weight419.37 g/mol
Exact Mass419.08
IUPAC Name2-amino-1-[2-(difluoromethoxy)phenyl]sulfonyl-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)guanidine
SMILESCOc1nc(OC)nc(N(C(N)=NN)S(=O)(=O)c2ccccc2OC(F)F)n1
InChIInChI=1S/C13H15F2N7O5S/c1-25-12-18-11(19-13(20-12)26-2)22(10(16)21-17)28(23,24)8-6-4-3-5-7(8)27-9(14)15/h3-6,9H,17H2,1-2H3,(H2,16,21)
InChIKeyYSHWMMBXODOEOZ-UHFFFAOYSA-N
XLogP-0.13
TPSA168.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(difluoromethoxy)phenyl]sulfonyl-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)guanidine?
The IUPAC name of 2-amino-1-[2-(difluoromethoxy)phenyl]sulfonyl-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)guanidine (CID 67905409) is 2-amino-1-[2-(difluoromethoxy)phenyl]sulfonyl-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)guanidine.
What is the SMILES notation for 2-amino-1-[2-(difluoromethoxy)phenyl]sulfonyl-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)guanidine?
The canonical SMILES for 2-amino-1-[2-(difluoromethoxy)phenyl]sulfonyl-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)guanidine is COc1nc(OC)nc(N(C(N)=NN)S(=O)(=O)c2ccccc2OC(F)F)n1.
What is the InChIKey of 2-amino-1-[2-(difluoromethoxy)phenyl]sulfonyl-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)guanidine?
The InChIKey is YSHWMMBXODOEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N7O5S/c1-25-12-18-11(19-13(20-12)26-2)22(10(16)21-17)28(23,24)8-6-4-3-5-7(8)27-9(14)15/h3-6,9H,17H2,1-2H3,(H2,16,21).
What are the key properties of 2-amino-1-[2-(difluoromethoxy)phenyl]sulfonyl-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)guanidine?
2-amino-1-[2-(difluoromethoxy)phenyl]sulfonyl-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)guanidine has a molecular weight of 419.37 g/mol, XLogP of -0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(difluoromethoxy)phenyl]sulfonyl-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)guanidine is sourced from PubChem (CID 67905409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).