N-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide

C21H23ClF4N6O3S — CID 177052583

About N-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide

N-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 177052583) has the molecular formula C21H23ClF4N6O3S and a molecular weight of 550.97 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
• PubChem CID: 177052583
• Molecular Formula: C21H23ClF4N6O3S
• Molecular Weight: 550.97 g/mol
• Exact Mass: 550.12
• IUPAC Name: N-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
• SMILES: CN(CCCl)S(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cnn(CC(C)(C)O)c3)n2)c(F)c1
• InChI: InChI=1S/C21H23ClF4N6O3S/c1-20(2,33)12-32-11-13(9-28-32)18-15(21(24,25)26)10-27-19(30-18)29-17-5-4-14(8-16(17)23)36(34,35)31(3)7-6-22/h4-5,8-11,33H,6-7,12H2,1-3H3,(H,27,29,30)
• InChIKey: SCUONCDBZGTYDU-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.97
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
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-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?

The IUPAC name of N-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide (CID 177052583) is N-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide.

What is the SMILES notation for N-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?

The canonical SMILES for N-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide is CN(CCCl)S(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cnn(CC(C)(C)O)c3)n2)c(F)c1.

What is the InChIKey of N-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?

The InChIKey is SCUONCDBZGTYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF4N6O3S/c1-20(2,33)12-32-11-13(9-28-32)18-15(21(24,25)26)10-27-19(30-18)29-17-5-4-14(8-16(17)23)36(34,35)31(3)7-6-22/h4-5,8-11,33H,6-7,12H2,1-3H3,(H,27,29,30).

What are the key properties of N-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?

N-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 550.97 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 177052583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).