N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C29H30N6O5S — CID 170393628

About N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170393628) has the molecular formula C29H30N6O5S and a molecular weight of 574.66 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• PubChem CID: 170393628
• Molecular Formula: C29H30N6O5S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.20
• IUPAC Name: N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• SMILES: Cc1cccc(C)c1-c1cc(OC2CN(C(=O)CCC(=O)c3ccccc3)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1
• InChI: InChI=1S/C29H30N6O5S/c1-19-8-7-9-20(2)28(19)24-14-26(32-29(31-24)33-41(38,39)23-15-30-34(3)18-23)40-22-16-35(17-22)27(37)13-12-25(36)21-10-5-4-6-11-21/h4-11,14-15,18,22H,12-13,16-17H2,1-3H3,(H,31,32,33)
• InChIKey: DPSIGIWTXLVGBN-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 136.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170393628) is N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

What is the SMILES notation for N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1cc(OC2CN(C(=O)CCC(=O)c3ccccc3)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1.

What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The InChIKey is DPSIGIWTXLVGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5S/c1-19-8-7-9-20(2)28(19)24-14-26(32-29(31-24)33-41(38,39)23-15-30-34(3)18-23)40-22-16-35(17-22)27(37)13-12-25(36)21-10-5-4-6-11-21/h4-11,14-15,18,22H,12-13,16-17H2,1-3H3,(H,31,32,33).

What are the key properties of N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 574.66 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170393628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).