4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C28H22ClN7O3S — CID 25124880

About 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 25124880) has the molecular formula C28H22ClN7O3S and a molecular weight of 572.05 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 25124880
• Molecular Formula: C28H22ClN7O3S
• Molecular Weight: 572.05 g/mol
• Exact Mass: 571.12
• IUPAC Name: 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)nc3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C28H22ClN7O3S/c1-18-4-7-22(15-25(18)35-28-31-14-12-24(34-28)20-3-2-13-30-16-20)33-27(37)19-5-8-21(9-6-19)36-40(38,39)23-10-11-26(29)32-17-23/h2-17,36H,1H3,(H,33,37)(H,31,34,35)
• InChIKey: SPJYYHRCQGVTHT-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 138.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.05
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 25124880) is 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)nc3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is SPJYYHRCQGVTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN7O3S/c1-18-4-7-22(15-25(18)35-28-31-14-12-24(34-28)20-3-2-13-30-16-20)33-27(37)19-5-8-21(9-6-19)36-40(38,39)23-10-11-26(29)32-17-23/h2-17,36H,1H3,(H,33,37)(H,31,34,35).

What are the key properties of 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 572.05 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 25124880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).