N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide

C15H13F4N5O4S — CID 142080192

About N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide

N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide (PubChem CID 142080192) has the molecular formula C15H13F4N5O4S and a molecular weight of 435.36 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide
• PubChem CID: 142080192
• Molecular Formula: C15H13F4N5O4S
• Molecular Weight: 435.36 g/mol
• Exact Mass: 435.06
• IUPAC Name: N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(NC)c2=O)c(F)cc1C#N
• InChI: InChI=1S/C15H13F4N5O4S/c1-3-29(27,28)22-10-5-11(9(16)4-8(10)7-20)23-13(25)6-12(15(17,18)19)24(21-2)14(23)26/h4-6,21-22H,3H2,1-2H3
• InChIKey: DDSOVJBBMXRLPO-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.36
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide (CID 142080192) is N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(NC)c2=O)c(F)cc1C#N.

What is the InChIKey of N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide?

The InChIKey is DDSOVJBBMXRLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N5O4S/c1-3-29(27,28)22-10-5-11(9(16)4-8(10)7-20)23-13(25)6-12(15(17,18)19)24(21-2)14(23)26/h4-6,21-22H,3H2,1-2H3.

What are the key properties of N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide?

N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide has a molecular weight of 435.36 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 142080192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).