5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide

C24H28ClN5O3S — CID 46362643

About 5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide

5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide (PubChem CID 46362643) has the molecular formula C24H28ClN5O3S and a molecular weight of 502.04 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
• PubChem CID: 46362643
• Molecular Formula: C24H28ClN5O3S
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.16
• IUPAC Name: 5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
• SMILES: COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc(Nc2nc(C)cc(N3CCCCC3)n2)cc1
• InChI: InChI=1S/C24H28ClN5O3S/c1-16-13-21(33-3)22(15-20(16)25)34(31,32)29-19-9-7-18(8-10-19)27-24-26-17(2)14-23(28-24)30-11-5-4-6-12-30/h7-10,13-15,29H,4-6,11-12H2,1-3H3,(H,26,27,28)
• InChIKey: PBSHUMHVTNUNEL-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?

The IUPAC name of 5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide (CID 46362643) is 5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide.

What is the SMILES notation for 5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?

The canonical SMILES for 5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide is COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc(Nc2nc(C)cc(N3CCCCC3)n2)cc1.

What is the InChIKey of 5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?

The InChIKey is PBSHUMHVTNUNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3S/c1-16-13-21(33-3)22(15-20(16)25)34(31,32)29-19-9-7-18(8-10-19)27-24-26-17(2)14-23(28-24)30-11-5-4-6-12-30/h7-10,13-15,29H,4-6,11-12H2,1-3H3,(H,26,27,28).

What are the key properties of 5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?

5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 502.04 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 46362643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).