4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

C26H23ClF3N5O4S — CID 134602329

About 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134602329) has the molecular formula C26H23ClF3N5O4S and a molecular weight of 594.02 g/mol. Its IUPAC name is 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 134602329
• Molecular Formula: C26H23ClF3N5O4S
• Molecular Weight: 594.02 g/mol
• Exact Mass: 593.11
• IUPAC Name: 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: COc1ccc(CN(c2ccncn2)S(=O)(=O)c2c(F)cc(N[C@@H](N)c3cc(Cl)ccc3F)cc2F)c(OC)c1
• InChI: InChI=1S/C26H23ClF3N5O4S/c1-38-18-5-3-15(23(12-18)39-2)13-35(24-7-8-32-14-33-24)40(36,37)25-21(29)10-17(11-22(25)30)34-26(31)19-9-16(27)4-6-20(19)28/h3-12,14,26,34H,13,31H2,1-2H3/t26-/m1/s1
• InChIKey: KMSGTFJXYAMHCD-AREMUKBSSA-N
• XLogP: 5.03
• 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	594.02
LogP ≤ 5	5.03
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]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134602329) is 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The canonical SMILES for 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2c(F)cc(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]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is KMSGTFJXYAMHCD-AREMUKBSSA-N. The full InChI is InChI=1S/C26H23ClF3N5O4S/c1-38-18-5-3-15(23(12-18)39-2)13-35(24-7-8-32-14-33-24)40(36,37)25-21(29)10-17(11-22(25)30)34-26(31)19-9-16(27)4-6-20(19)28/h3-12,14,26,34H,13,31H2,1-2H3/t26-/m1/s1.

What are the key properties of 4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?

4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 594.02 g/mol, XLogP of 5.03, 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]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134602329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).