N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylbutan-2-yl]oxybenzenesulfonamide

C21H21ClF3N5O3S — CID 140603283

About N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylbutan-2-yl]oxybenzenesulfonamide

N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylbutan-2-yl]oxybenzenesulfonamide (PubChem CID 140603283) has the molecular formula C21H21ClF3N5O3S and a molecular weight of 515.95 g/mol. Its IUPAC name is N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylbutan-2-yl]oxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylbutan-2-yl]oxybenzenesulfonamide
• PubChem CID: 140603283
• Molecular Formula: C21H21ClF3N5O3S
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.10
• IUPAC Name: N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylbutan-2-yl]oxybenzenesulfonamide
• SMILES: CC(Nc1cc(Nc2ccc(Cl)cc2)ncn1)C(C)(ONS(=O)(=O)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C21H21ClF3N5O3S/c1-14(28-18-12-19(27-13-26-18)29-16-10-8-15(22)9-11-16)20(2,21(23,24)25)33-30-34(31,32)17-6-4-3-5-7-17/h3-14,30H,1-2H3,(H2,26,27,28,29)
• InChIKey: INWQBGKXCRVJIH-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylbutan-2-yl]oxybenzenesulfonamide?

The IUPAC name of N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylbutan-2-yl]oxybenzenesulfonamide (CID 140603283) is N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylbutan-2-yl]oxybenzenesulfonamide.

What is the SMILES notation for N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylbutan-2-yl]oxybenzenesulfonamide?

The canonical SMILES for N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylbutan-2-yl]oxybenzenesulfonamide is CC(Nc1cc(Nc2ccc(Cl)cc2)ncn1)C(C)(ONS(=O)(=O)c1ccccc1)C(F)(F)F.

What is the InChIKey of N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylbutan-2-yl]oxybenzenesulfonamide?

The InChIKey is INWQBGKXCRVJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O3S/c1-14(28-18-12-19(27-13-26-18)29-16-10-8-15(22)9-11-16)20(2,21(23,24)25)33-30-34(31,32)17-6-4-3-5-7-17/h3-14,30H,1-2H3,(H2,26,27,28,29).

What are the key properties of N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylbutan-2-yl]oxybenzenesulfonamide?

N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylbutan-2-yl]oxybenzenesulfonamide has a molecular weight of 515.95 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylbutan-2-yl]oxybenzenesulfonamide is sourced from PubChem (CID 140603283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).