N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-chloro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C24H14ClF3N6O2S2 — CID 154958238

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-chloro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-chloro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 154958238) has the molecular formula C24H14ClF3N6O2S2 and a molecular weight of 575.00 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-chloro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-chloro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• PubChem CID: 154958238
• Molecular Formula: C24H14ClF3N6O2S2
• Molecular Weight: 575.00 g/mol
• Exact Mass: 574.03
• IUPAC Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-chloro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• SMILES: Nc1nccc(-c2sc(-c3cncc(Cl)c3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
• InChI: InChI=1S/C24H14ClF3N6O2S2/c25-13-9-12(10-30-11-13)23-33-20(21(37-23)18-7-8-31-24(29)32-18)14-3-1-6-17(19(14)28)34-38(35,36)22-15(26)4-2-5-16(22)27/h1-11,34H,(H2,29,31,32)
• InChIKey: JZNRSPQZJOZDFH-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 123.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.00
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-chloro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-chloro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 154958238) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-chloro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-chloro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-chloro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is Nc1nccc(-c2sc(-c3cncc(Cl)c3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.

What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-chloro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The InChIKey is JZNRSPQZJOZDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF3N6O2S2/c25-13-9-12(10-30-11-13)23-33-20(21(37-23)18-7-8-31-24(29)32-18)14-3-1-6-17(19(14)28)34-38(35,36)22-15(26)4-2-5-16(22)27/h1-11,34H,(H2,29,31,32).

What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-chloro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-chloro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 575.00 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-chloro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 154958238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).