4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide

C27H26ClF2N5O4S — CID 134602589

About 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide

4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134602589) has the molecular formula C27H26ClF2N5O4S and a molecular weight of 590.05 g/mol. Its IUPAC name is 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 134602589
• Molecular Formula: C27H26ClF2N5O4S
• Molecular Weight: 590.05 g/mol
• Exact Mass: 589.14
• IUPAC Name: 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(C)c(N[C@@H](N)c3cc(Cl)ccc3F)cc2F)c(OC)c1
• InChI: InChI=1S/C27H26ClF2N5O4S/c1-16-10-25(22(30)13-23(16)34-27(31)20-11-18(28)5-7-21(20)29)40(36,37)35(26-8-9-32-15-33-26)14-17-4-6-19(38-2)12-24(17)39-3/h4-13,15,27,34H,14,31H2,1-3H3/t27-/m1/s1
• InChIKey: QWSGAXXRWOUFEK-HHHXNRCGSA-N
• XLogP: 5.20
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.05
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide (CID 134602589) is 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide?

The canonical SMILES for 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(C)c(N[C@@H](N)c3cc(Cl)ccc3F)cc2F)c(OC)c1.

What is the InChIKey of 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is QWSGAXXRWOUFEK-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26ClF2N5O4S/c1-16-10-25(22(30)13-23(16)34-27(31)20-11-18(28)5-7-21(20)29)40(36,37)35(26-8-9-32-15-33-26)14-17-4-6-19(38-2)12-24(17)39-3/h4-13,15,27,34H,14,31H2,1-3H3/t27-/m1/s1.

What are the key properties of 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide?

4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 590.05 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134602589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).