3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide

C33H42FN5O5S — CID 170414364

About 3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide

3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide (PubChem CID 170414364) has the molecular formula C33H42FN5O5S and a molecular weight of 639.79 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide
• PubChem CID: 170414364
• Molecular Formula: C33H42FN5O5S
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.29
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide
• SMILES: COc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C(=O)N(F)C3CC4(CCN(CCOC(C)C)CC4)C3)c2)n1
• InChI: InChI=1S/C33H42FN5O5S/c1-22(2)44-17-16-38-14-12-33(13-15-38)20-26(21-33)39(34)31(40)25-10-7-11-27(18-25)45(41,42)37-32-35-28(19-29(36-32)43-5)30-23(3)8-6-9-24(30)4/h6-11,18-19,22,26H,12-17,20-21H2,1-5H3,(H,35,36,37)
• InChIKey: FDTHCVAMDZYHCL-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide (CID 170414364) is 3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide is COc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C(=O)N(F)C3CC4(CCN(CCOC(C)C)CC4)C3)c2)n1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide?

The InChIKey is FDTHCVAMDZYHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN5O5S/c1-22(2)44-17-16-38-14-12-33(13-15-38)20-26(21-33)39(34)31(40)25-10-7-11-27(18-25)45(41,42)37-32-35-28(19-29(36-32)43-5)30-23(3)8-6-9-24(30)4/h6-11,18-19,22,26H,12-17,20-21H2,1-5H3,(H,35,36,37).

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide?

3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide has a molecular weight of 639.79 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide is sourced from PubChem (CID 170414364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).