[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate

C24H23N5O6S — CID 25035689

About [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate

[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate (PubChem CID 25035689) has the molecular formula C24H23N5O6S and a molecular weight of 509.54 g/mol. Its IUPAC name is [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate.

Molecular Properties

• Compound Name: [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
• PubChem CID: 25035689
• Molecular Formula: C24H23N5O6S
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.14
• IUPAC Name: [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
• SMILES: CCC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C24H23N5O6S/c1-4-20(35-23(31)16-5-10-19-21(12-16)34-13-25-19)22(30)28-17-6-8-18(9-7-17)36(32,33)29-24-26-14(2)11-15(3)27-24/h5-13,20H,4H2,1-3H3,(H,28,30)(H,26,27,29)
• InChIKey: IGPITAKSLCQVBK-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 153.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate?

The IUPAC name of [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate (CID 25035689) is [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate.

What is the SMILES notation for [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate?

The canonical SMILES for [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate is CCC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.

What is the InChIKey of [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate?

The InChIKey is IGPITAKSLCQVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O6S/c1-4-20(35-23(31)16-5-10-19-21(12-16)34-13-25-19)22(30)28-17-6-8-18(9-7-17)36(32,33)29-24-26-14(2)11-15(3)27-24/h5-13,20H,4H2,1-3H3,(H,28,30)(H,26,27,29).

What are the key properties of [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate?

[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate has a molecular weight of 509.54 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 25035689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).