2,4-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-N'-(2-methylsulfonylethyl)benzenesulfonohydrazide

C28H31F3N6O6S4 — CID 67312734

About 2,4-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-N'-(2-methylsulfonylethyl)benzenesulfonohydrazide

2,4-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-N'-(2-methylsulfonylethyl)benzenesulfonohydrazide (PubChem CID 67312734) has the molecular formula C28H31F3N6O6S4 and a molecular weight of 732.85 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-N'-(2-methylsulfonylethyl)benzenesulfonohydrazide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-N'-(2-methylsulfonylethyl)benzenesulfonohydrazide
• PubChem CID: 67312734
• Molecular Formula: C28H31F3N6O6S4
• Molecular Weight: 732.85 g/mol
• Exact Mass: 732.11
• IUPAC Name: 2,4-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-N'-(2-methylsulfonylethyl)benzenesulfonohydrazide
• SMILES: CC(C)c1nc(-c2ccc(F)c(N(NCCS(C)(=O)=O)S(=O)(=O)c3ccc(F)cc3F)c2)c(-c2ccnc(NCCS(C)(=O)=O)n2)s1
• InChI: InChI=1S/C28H31F3N6O6S4/c1-17(2)27-36-25(26(44-27)22-9-10-32-28(35-22)33-11-13-45(3,38)39)18-5-7-20(30)23(15-18)37(34-12-14-46(4,40)41)47(42,43)24-8-6-19(29)16-21(24)31/h5-10,15-17,34H,11-14H2,1-4H3,(H,32,33,35)
• InChIKey: AZYINXRCWDVXBE-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 168.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.85
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-N'-(2-methylsulfonylethyl)benzenesulfonohydrazide?

The IUPAC name of 2,4-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-N'-(2-methylsulfonylethyl)benzenesulfonohydrazide (CID 67312734) is 2,4-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-N'-(2-methylsulfonylethyl)benzenesulfonohydrazide.

What is the SMILES notation for 2,4-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-N'-(2-methylsulfonylethyl)benzenesulfonohydrazide?

The canonical SMILES for 2,4-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-N'-(2-methylsulfonylethyl)benzenesulfonohydrazide is CC(C)c1nc(-c2ccc(F)c(N(NCCS(C)(=O)=O)S(=O)(=O)c3ccc(F)cc3F)c2)c(-c2ccnc(NCCS(C)(=O)=O)n2)s1.

What is the InChIKey of 2,4-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-N'-(2-methylsulfonylethyl)benzenesulfonohydrazide?

The InChIKey is AZYINXRCWDVXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O6S4/c1-17(2)27-36-25(26(44-27)22-9-10-32-28(35-22)33-11-13-45(3,38)39)18-5-7-20(30)23(15-18)37(34-12-14-46(4,40)41)47(42,43)24-8-6-19(29)16-21(24)31/h5-10,15-17,34H,11-14H2,1-4H3,(H,32,33,35).

What are the key properties of 2,4-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-N'-(2-methylsulfonylethyl)benzenesulfonohydrazide?

2,4-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-N'-(2-methylsulfonylethyl)benzenesulfonohydrazide has a molecular weight of 732.85 g/mol, XLogP of 4.01, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-N'-(2-methylsulfonylethyl)benzenesulfonohydrazide is sourced from PubChem (CID 67312734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).