N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C23H20Cl2F3N5O4S — CID 170396884

About N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 170396884) has the molecular formula C23H20Cl2F3N5O4S and a molecular weight of 590.41 g/mol. Its IUPAC name is N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 170396884
• Molecular Formula: C23H20Cl2F3N5O4S
• Molecular Weight: 590.41 g/mol
• Exact Mass: 589.06
• IUPAC Name: N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1nccc(COc2ccc(N(CC(F)(F)F)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)n1
• InChI: InChI=1S/C23H20Cl2F3N5O4S/c1-38(34,35)32-22-30-8-6-16(31-22)13-37-19-4-2-17(3-5-19)33(14-23(26,27)28)18-10-15(12-29)21(20(25)11-18)36-9-7-24/h2-6,8,10-11H,7,9,13-14H2,1H3,(H,30,31,32)
• InChIKey: HEYFSZNCCGKBJU-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 117.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.41
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 170396884) is N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1nccc(COc2ccc(N(CC(F)(F)F)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)n1.

What is the InChIKey of N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is HEYFSZNCCGKBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N5O4S/c1-38(34,35)32-22-30-8-6-16(31-22)13-37-19-4-2-17(3-5-19)33(14-23(26,27)28)18-10-15(12-29)21(20(25)11-18)36-9-7-24/h2-6,8,10-11H,7,9,13-14H2,1H3,(H,30,31,32).

What are the key properties of N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 590.41 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 170396884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).