2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide

C23H24N6O2S2 — CID 27478661

About 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide

2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 27478661) has the molecular formula C23H24N6O2S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 27478661
• Molecular Formula: C23H24N6O2S2
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.14
• IUPAC Name: 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide
• SMILES: Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc4nc(C)sc4c3)cc2)n1
• InChI: InChI=1S/C23H24N6O2S2/c1-15-13-22(29-11-3-4-12-29)27-23(24-15)26-17-5-7-18(8-6-17)28-33(30,31)19-9-10-20-21(14-19)32-16(2)25-20/h5-10,13-14,28H,3-4,11-12H2,1-2H3,(H,24,26,27)
• InChIKey: BMLUCKZZHCAFMR-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide (CID 27478661) is 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide is Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc4nc(C)sc4c3)cc2)n1.

What is the InChIKey of 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide?

The InChIKey is BMLUCKZZHCAFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S2/c1-15-13-22(29-11-3-4-12-29)27-23(24-15)26-17-5-7-18(8-6-17)28-33(30,31)19-9-10-20-21(14-19)32-16(2)25-20/h5-10,13-14,28H,3-4,11-12H2,1-2H3,(H,24,26,27).

What are the key properties of 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide?

2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 480.62 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 27478661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).