[2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate

C13H13F2N5O7S2 — CID 20707031

IUPAC[2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate
SMILESCOc1nc(NC(=O)NOS(=O)c2ccccc2OS(C)(=O)=O)nc(C(F)F)n1
InChIInChI=1S/C13H13F2N5O7S2/c1-25-13-17-10(9(14)15)16-11(19-13)18-12(21)20-27-28(22)8-6-4-3-5-7(8)26-29(2,23)24/h3-6,9H,1-2H3,(H2,16,17,18,19,20,21)
InChIKeyMNWYOTNCORXQNO-UHFFFAOYSA-N
MW453.41 g/mol
LogP0.93
Rot. Bonds8

About [2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate

[2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate (PubChem CID 20707031) has the molecular formula C13H13F2N5O7S2 and a molecular weight of 453.41 g/mol. Its IUPAC name is [2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate
PubChem CID20707031
Molecular FormulaC13H13F2N5O7S2
Molecular Weight453.41 g/mol
Exact Mass453.02
IUPAC Name[2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate
SMILESCOc1nc(NC(=O)NOS(=O)c2ccccc2OS(C)(=O)=O)nc(C(F)F)n1
InChIInChI=1S/C13H13F2N5O7S2/c1-25-13-17-10(9(14)15)16-11(19-13)18-12(21)20-27-28(22)8-6-4-3-5-7(8)26-29(2,23)24/h3-6,9H,1-2H3,(H2,16,17,18,19,20,21)
InChIKeyMNWYOTNCORXQNO-UHFFFAOYSA-N
XLogP0.93
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate with MolForge

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Related Compounds

[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate
CID 20707032
sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride
CID 173259349
1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 14835177
[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]phenyl] N,N-dimethylsulfamate
CID 13473132
1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 13321801
[2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate
CID 56620829
1-(benzenesulfonyl)-3-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)urea
CID 88777457
methyl 2-(2-methylsulfonyloxyphenyl)butanoate
CID 87442000
lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
2-methylsulfonyloxybenzenesulfonic acid
CID 14317974
1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 70527394
3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methoxyethoxysulfamoyl)-1-phenylurea
CID 175236571

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate?
The IUPAC name of [2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate (CID 20707031) is [2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate.
What is the SMILES notation for [2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate?
The canonical SMILES for [2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate is COc1nc(NC(=O)NOS(=O)c2ccccc2OS(C)(=O)=O)nc(C(F)F)n1.
What is the InChIKey of [2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate?
The InChIKey is MNWYOTNCORXQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N5O7S2/c1-25-13-17-10(9(14)15)16-11(19-13)18-12(21)20-27-28(22)8-6-4-3-5-7(8)26-29(2,23)24/h3-6,9H,1-2H3,(H2,16,17,18,19,20,21).
What are the key properties of [2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate?
[2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate has a molecular weight of 453.41 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate is sourced from PubChem (CID 20707031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).