N-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide

C16H14F4N4O3S2 — CID 20718441

IUPACN-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=S)c(F)cc1C#N
InChIInChI=1S/C16H14F4N4O3S2/c1-3-4-29(26,27)22-11-6-12(10(17)5-9(11)8-21)24-14(25)7-13(16(18,19)20)23(2)15(24)28/h5-7,22H,3-4H2,1-2H3
InChIKeyXNOXYQWYABVPHN-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.09
Rot. Bonds5

About N-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide

N-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide (PubChem CID 20718441) has the molecular formula C16H14F4N4O3S2 and a molecular weight of 450.44 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide
PubChem CID20718441
Molecular FormulaC16H14F4N4O3S2
Molecular Weight450.44 g/mol
Exact Mass450.04
IUPAC NameN-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=S)c(F)cc1C#N
InChIInChI=1S/C16H14F4N4O3S2/c1-3-4-29(26,27)22-11-6-12(10(17)5-9(11)8-21)24-14(25)7-13(16(18,19)20)23(2)15(24)28/h5-7,22H,3-4H2,1-2H3
InChIKeyXNOXYQWYABVPHN-UHFFFAOYSA-N
XLogP3.09
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide (CID 20718441) is N-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=S)c(F)cc1C#N.
What is the InChIKey of N-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide?
The InChIKey is XNOXYQWYABVPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O3S2/c1-3-4-29(26,27)22-11-6-12(10(17)5-9(11)8-21)24-14(25)7-13(16(18,19)20)23(2)15(24)28/h5-7,22H,3-4H2,1-2H3.
What are the key properties of N-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide?
N-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide has a molecular weight of 450.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 20718441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).