N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide

C14H12F4N4O4S — CID 15346472

IUPACN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide
SMILESCN1C(=O)N(c2cc(NS(C)(=O)=O)c(C#N)cc2F)C(=O)CC1C(F)(F)F
InChIInChI=1S/C14H12F4N4O4S/c1-21-11(14(16,17)18)5-12(23)22(13(21)24)10-4-9(20-27(2,25)26)7(6-19)3-8(10)15/h3-4,11,20H,5H2,1-2H3
InChIKeyMXYHZWWPKWAWML-UHFFFAOYSA-N
MW408.33 g/mol
LogP1.79
Rot. Bonds3

About N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide

N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide (PubChem CID 15346472) has the molecular formula C14H12F4N4O4S and a molecular weight of 408.33 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide
PubChem CID15346472
Molecular FormulaC14H12F4N4O4S
Molecular Weight408.33 g/mol
Exact Mass408.05
IUPAC NameN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide
SMILESCN1C(=O)N(c2cc(NS(C)(=O)=O)c(C#N)cc2F)C(=O)CC1C(F)(F)F
InChIInChI=1S/C14H12F4N4O4S/c1-21-11(14(16,17)18)5-12(23)22(13(21)24)10-4-9(20-27(2,25)26)7(6-19)3-8(10)15/h3-4,11,20H,5H2,1-2H3
InChIKeyMXYHZWWPKWAWML-UHFFFAOYSA-N
XLogP1.79
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide (CID 15346472) is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide is CN1C(=O)N(c2cc(NS(C)(=O)=O)c(C#N)cc2F)C(=O)CC1C(F)(F)F.
What is the InChIKey of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide?
The InChIKey is MXYHZWWPKWAWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N4O4S/c1-21-11(14(16,17)18)5-12(23)22(13(21)24)10-4-9(20-27(2,25)26)7(6-19)3-8(10)15/h3-4,11,20H,5H2,1-2H3.
What are the key properties of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide?
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide has a molecular weight of 408.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 15346472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).