4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide

C23H26N6O2S2 — CID 87070628

About 4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 87070628) has the molecular formula C23H26N6O2S2 and a molecular weight of 482.64 g/mol. Its IUPAC name is 4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide
• PubChem CID: 87070628
• Molecular Formula: C23H26N6O2S2
• Molecular Weight: 482.64 g/mol
• Exact Mass: 482.16
• IUPAC Name: 4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide
• SMILES: CCc1ccc2nc(Nc3cc(CC(C)C)nc(Nc4ccc(S(N)(=O)=O)cc4)n3)sc2c1
• InChI: InChI=1S/C23H26N6O2S2/c1-4-15-5-10-19-20(12-15)32-23(27-19)29-21-13-17(11-14(2)3)26-22(28-21)25-16-6-8-18(9-7-16)33(24,30)31/h5-10,12-14H,4,11H2,1-3H3,(H2,24,30,31)(H2,25,26,27,28,29)
• InChIKey: IGMOQUGEKZNHED-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 122.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The IUPAC name of 4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 87070628) is 4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide is CCc1ccc2nc(Nc3cc(CC(C)C)nc(Nc4ccc(S(N)(=O)=O)cc4)n3)sc2c1.

What is the InChIKey of 4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The InChIKey is IGMOQUGEKZNHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S2/c1-4-15-5-10-19-20(12-15)32-23(27-19)29-21-13-17(11-14(2)3)26-22(28-21)25-16-6-8-18(9-7-16)33(24,30)31/h5-10,12-14H,4,11H2,1-3H3,(H2,24,30,31)(H2,25,26,27,28,29).

What are the key properties of 4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide?

4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 482.64 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 87070628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).