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

C22H17ClF2N6O2S — CID 118237918

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

N-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118237918) has the molecular formula C22H17ClF2N6O2S and a molecular weight of 502.93 g/mol. Its IUPAC name is N-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 118237918
• Molecular Formula: C22H17ClF2N6O2S
• Molecular Weight: 502.93 g/mol
• Exact Mass: 502.08
• IUPAC Name: N-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: Cc1nccc(Nc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)n1
• InChI: InChI=1S/C22H17ClF2N6O2S/c1-12-16(14-5-7-27-20(9-14)30-19-6-8-26-13(2)29-19)11-28-22(23)21(12)31-34(32,33)18-4-3-15(24)10-17(18)25/h3-11,31H,1-2H3,(H,26,27,29,30)
• InChIKey: XBKWBMYYORYTID-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.93
LogP ≤ 5	5.03
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-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118237918) is N-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

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

The canonical SMILES for N-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is Cc1nccc(Nc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)n1.

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

The InChIKey is XBKWBMYYORYTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N6O2S/c1-12-16(14-5-7-27-20(9-14)30-19-6-8-26-13(2)29-19)11-28-22(23)21(12)31-34(32,33)18-4-3-15(24)10-17(18)25/h3-11,31H,1-2H3,(H,26,27,29,30).

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

N-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 502.93 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118237918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).