N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C22H16ClF3N6O2S — CID 118238015

About N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118238015) has the molecular formula C22H16ClF3N6O2S and a molecular weight of 520.92 g/mol. Its IUPAC name is N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 118238015
• Molecular Formula: C22H16ClF3N6O2S
• Molecular Weight: 520.92 g/mol
• Exact Mass: 520.07
• IUPAC Name: N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: Cc1nccc(Nc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3C)c(F)cn2)n1
• InChI: InChI=1S/C22H16ClF3N6O2S/c1-11-15(14-8-20(28-10-17(14)26)31-19-5-6-27-12(2)30-19)9-29-22(23)21(11)32-35(33,34)18-4-3-13(24)7-16(18)25/h3-10,32H,1-2H3,(H,27,28,30,31)
• InChIKey: GBRMWCSOJTYVLY-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.92
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118238015) is N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is Cc1nccc(Nc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3C)c(F)cn2)n1.

What is the InChIKey of N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is GBRMWCSOJTYVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O2S/c1-11-15(14-8-20(28-10-17(14)26)31-19-5-6-27-12(2)30-19)9-29-22(23)21(11)32-35(33,34)18-4-3-13(24)7-16(18)25/h3-10,32H,1-2H3,(H,27,28,30,31).

What are the key properties of N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 520.92 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118238015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).