N-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide

C15H11F3N4O5S — CID 149027544

IUPACN-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide
SMILESCC(=O)c1nc(C=O)nc(C(=O)c2cccc(F)c2N(C)S(=O)(=O)C(F)F)n1
InChIInChI=1S/C15H11F3N4O5S/c1-7(24)13-19-10(6-23)20-14(21-13)12(25)8-4-3-5-9(16)11(8)22(2)28(26,27)15(17)18/h3-6,15H,1-2H3
InChIKeyQERWWGCELFRPBZ-UHFFFAOYSA-N
MW416.34 g/mol
LogP1.25
Rot. Bonds7

About N-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide

N-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide (PubChem CID 149027544) has the molecular formula C15H11F3N4O5S and a molecular weight of 416.34 g/mol. Its IUPAC name is N-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide
PubChem CID149027544
Molecular FormulaC15H11F3N4O5S
Molecular Weight416.34 g/mol
Exact Mass416.04
IUPAC NameN-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide
SMILESCC(=O)c1nc(C=O)nc(C(=O)c2cccc(F)c2N(C)S(=O)(=O)C(F)F)n1
InChIInChI=1S/C15H11F3N4O5S/c1-7(24)13-19-10(6-23)20-14(21-13)12(25)8-4-3-5-9(16)11(8)22(2)28(26,27)15(17)18/h3-6,15H,1-2H3
InChIKeyQERWWGCELFRPBZ-UHFFFAOYSA-N
XLogP1.25
TPSA127.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide
CID 159257794
3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide
CID 56953521
N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide
CID 131970078
N-[2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)-hydroxymethyl]-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide
CID 24884541
N-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide
CID 163988366
N-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide
CID 89203784
1,1-difluoro-N-[2-fluoro-6-(4-methoxy-6-methyl-1,3,5-triazine-2-carbonyl)phenyl]methanesulfonamide
CID 67981820
N-(2,6-difluorophenyl)acetohydrazide
CID 54144857
N-(2-fluoro-6-methylsulfonylphenyl)-N-methylacetamide
CID 118224639
2-acetyl-6-fluorobenzenesulfonamide
CID 130511417
3-fluoro-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid
CID 67937530
(2-amino-3-fluorophenyl)-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 67350239

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide?
The IUPAC name of N-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide (CID 149027544) is N-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide is CC(=O)c1nc(C=O)nc(C(=O)c2cccc(F)c2N(C)S(=O)(=O)C(F)F)n1.
What is the InChIKey of N-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide?
The InChIKey is QERWWGCELFRPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O5S/c1-7(24)13-19-10(6-23)20-14(21-13)12(25)8-4-3-5-9(16)11(8)22(2)28(26,27)15(17)18/h3-6,15H,1-2H3.
What are the key properties of N-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide?
N-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide has a molecular weight of 416.34 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 149027544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).