2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenoxyphenyl)acetamide

C31H36FN3O4S — CID 110077790

About 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenoxyphenyl)acetamide

2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 110077790) has the molecular formula C31H36FN3O4S and a molecular weight of 565.71 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenoxyphenyl)acetamide
• PubChem CID: 110077790
• Molecular Formula: C31H36FN3O4S
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.24
• IUPAC Name: 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenoxyphenyl)acetamide
• SMILES: CC1(C)CCC2(CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)CN1S(=O)(=O)c1cccc(F)c1
• InChI: InChI=1S/C31H36FN3O4S/c1-30(2)15-16-31(23-35(30)40(37,38)28-10-6-7-24(32)21-28)17-19-34(20-18-31)22-29(36)33-25-11-13-27(14-12-25)39-26-8-4-3-5-9-26/h3-14,21H,15-20,22-23H2,1-2H3,(H,33,36)
• InChIKey: PSJLHZBHURTHGO-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenoxyphenyl)acetamide?

The IUPAC name of 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenoxyphenyl)acetamide (CID 110077790) is 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenoxyphenyl)acetamide.

What is the SMILES notation for 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenoxyphenyl)acetamide?

The canonical SMILES for 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenoxyphenyl)acetamide is CC1(C)CCC2(CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)CN1S(=O)(=O)c1cccc(F)c1.

What is the InChIKey of 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenoxyphenyl)acetamide?

The InChIKey is PSJLHZBHURTHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O4S/c1-30(2)15-16-31(23-35(30)40(37,38)28-10-6-7-24(32)21-28)17-19-34(20-18-31)22-29(36)33-25-11-13-27(14-12-25)39-26-8-4-3-5-9-26/h3-14,21H,15-20,22-23H2,1-2H3,(H,33,36).

What are the key properties of 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenoxyphenyl)acetamide?

2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 565.71 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 110077790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).