N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide

C14H13F3N4O4S — CID 131970078

IUPACN-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide
SMILESCOc1nc(OC)nc(C(=O)c2cccc(F)c2N(C)S(=O)C(F)F)n1
InChIInChI=1S/C14H13F3N4O4S/c1-21(26(23)12(16)17)9-7(5-4-6-8(9)15)10(22)11-18-13(24-2)20-14(19-11)25-3/h4-6,12H,1-3H3
InChIKeyLIYKKCHIJGXREU-UHFFFAOYSA-N
MW390.34 g/mol
LogP1.58
Rot. Bonds7

About N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide

N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide (PubChem CID 131970078) has the molecular formula C14H13F3N4O4S and a molecular weight of 390.34 g/mol. Its IUPAC name is N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide.

Molecular Properties

Compound NameN-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide
PubChem CID131970078
Molecular FormulaC14H13F3N4O4S
Molecular Weight390.34 g/mol
Exact Mass390.06
IUPAC NameN-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide
SMILESCOc1nc(OC)nc(C(=O)c2cccc(F)c2N(C)S(=O)C(F)F)n1
InChIInChI=1S/C14H13F3N4O4S/c1-21(26(23)12(16)17)9-7(5-4-6-8(9)15)10(22)11-18-13(24-2)20-14(19-11)25-3/h4-6,12H,1-3H3
InChIKeyLIYKKCHIJGXREU-UHFFFAOYSA-N
XLogP1.58
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfinamide
CID 131970267
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
1,1-difluoro-N-[2-fluoro-6-(4-methoxy-6-methyl-1,3,5-triazine-2-carbonyl)phenyl]methanesulfonamide
CID 67981820
(2-amino-3-fluorophenyl)-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 67350239
N-[2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)-hydroxymethyl]-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide
CID 24884541
N-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide
CID 149027544
bis(3-fluoro-2-methoxyphenyl)methanone
CID 174934550
5-fluoro-4-methoxyquinazoline-2-carboxylic acid
CID 84788482
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid
CID 80548999
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate
CID 9147872
2-O-(4,6-dimethoxy-1,3,5-triazin-2-yl) 1-O-methyl benzene-1,2-dicarboxylate
CID 10734366
(2,3-difluorophenyl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone
CID 57049068

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide?
The IUPAC name of N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide (CID 131970078) is N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide.
What is the SMILES notation for N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide?
The canonical SMILES for N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide is COc1nc(OC)nc(C(=O)c2cccc(F)c2N(C)S(=O)C(F)F)n1.
What is the InChIKey of N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide?
The InChIKey is LIYKKCHIJGXREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O4S/c1-21(26(23)12(16)17)9-7(5-4-6-8(9)15)10(22)11-18-13(24-2)20-14(19-11)25-3/h4-6,12H,1-3H3.
What are the key properties of N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide?
N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide has a molecular weight of 390.34 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide is sourced from PubChem (CID 131970078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).