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

C13H10F5N5O5S — CID 20707032

IUPAC[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate
SMILESCOc1nc(NC(=O)NOS(=O)c2ccccc2OC(F)(F)F)nc(C(F)F)n1
InChIInChI=1S/C13H10F5N5O5S/c1-26-12-20-9(8(14)15)19-10(22-12)21-11(24)23-28-29(25)7-5-3-2-4-6(7)27-13(16,17)18/h2-5,8H,1H3,(H2,19,20,21,22,23,24)
InChIKeyKLJHOFYWTTXCPI-UHFFFAOYSA-N
MW443.31 g/mol
LogP2.49
Rot. Bonds7

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

[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate (PubChem CID 20707032) has the molecular formula C13H10F5N5O5S and a molecular weight of 443.31 g/mol. Its IUPAC name is [[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate.

Molecular Properties

Compound Name[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate
PubChem CID20707032
Molecular FormulaC13H10F5N5O5S
Molecular Weight443.31 g/mol
Exact Mass443.03
IUPAC Name[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate
SMILESCOc1nc(NC(=O)NOS(=O)c2ccccc2OC(F)(F)F)nc(C(F)F)n1
InChIInChI=1S/C13H10F5N5O5S/c1-26-12-20-9(8(14)15)19-10(22-12)21-11(24)23-28-29(25)7-5-3-2-4-6(7)27-13(16,17)18/h2-5,8H,1H3,(H2,19,20,21,22,23,24)
InChIKeyKLJHOFYWTTXCPI-UHFFFAOYSA-N
XLogP2.49
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate
CID 20707031
[[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate
CID 54487435
methyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine
CID 91063616
1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea
CID 23178446
methyl 2-amino-2-[2-(trifluoromethoxy)phenyl]acetate
CID 60795431
2-(4-methoxyphenyl)sulfanyl-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 55870545
methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate
CID 55071882
1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615708
methyl 3-(difluoromethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134677228
6-(difluoromethyl)-2-methyl-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 165432706
3-[2-(trifluoromethoxy)phenyl]butanamide
CID 50995485
2,2,3,3-tetrafluoro-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 103732361

Frequently Asked Questions

What is the IUPAC name of [[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate?
The IUPAC name of [[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate (CID 20707032) is [[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate.
What is the SMILES notation for [[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate?
The canonical SMILES for [[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate is COc1nc(NC(=O)NOS(=O)c2ccccc2OC(F)(F)F)nc(C(F)F)n1.
What is the InChIKey of [[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate?
The InChIKey is KLJHOFYWTTXCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5N5O5S/c1-26-12-20-9(8(14)15)19-10(22-12)21-11(24)23-28-29(25)7-5-3-2-4-6(7)27-13(16,17)18/h2-5,8H,1H3,(H2,19,20,21,22,23,24).
What are the key properties of [[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate?
[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate has a molecular weight of 443.31 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate is sourced from PubChem (CID 20707032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).