2,6-difluoro-N-[3-[5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C30H26F2N6O5S3 — CID 91971264

About 2,6-difluoro-N-[3-[5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

2,6-difluoro-N-[3-[5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 91971264) has the molecular formula C30H26F2N6O5S3 and a molecular weight of 684.77 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[3-[5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 91971264
• Molecular Formula: C30H26F2N6O5S3
• Molecular Weight: 684.77 g/mol
• Exact Mass: 684.11
• IUPAC Name: 2,6-difluoro-N-[3-[5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• SMILES: CS(=O)(=O)c1cccc(Nc2nccc(-c3sc(N4CCOCC4)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3)n2)c1
• InChI: InChI=1S/C30H26F2N6O5S3/c1-45(39,40)22-8-3-6-20(18-22)34-29-33-12-11-25(35-29)27-26(36-30(44-27)38-13-15-43-16-14-38)19-5-2-7-21(17-19)37-46(41,42)28-23(31)9-4-10-24(28)32/h2-12,17-18,37H,13-16H2,1H3,(H,33,34,35)
• InChIKey: POWKQVBMRCSBOT-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 143.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.77
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The IUPAC name of 2,6-difluoro-N-[3-[5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 91971264) is 2,6-difluoro-N-[3-[5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is CS(=O)(=O)c1cccc(Nc2nccc(-c3sc(N4CCOCC4)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3)n2)c1.

What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The InChIKey is POWKQVBMRCSBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O5S3/c1-45(39,40)22-8-3-6-20(18-22)34-29-33-12-11-25(35-29)27-26(36-30(44-27)38-13-15-43-16-14-38)19-5-2-7-21(17-19)37-46(41,42)28-23(31)9-4-10-24(28)32/h2-12,17-18,37H,13-16H2,1H3,(H,33,34,35).

What are the key properties of 2,6-difluoro-N-[3-[5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

2,6-difluoro-N-[3-[5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 684.77 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-[5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 91971264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).