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

C25H31ClFN3O3S — CID 110077723

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

N-(4-chlorophenyl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide (PubChem CID 110077723) has the molecular formula C25H31ClFN3O3S and a molecular weight of 508.06 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide
• PubChem CID: 110077723
• Molecular Formula: C25H31ClFN3O3S
• Molecular Weight: 508.06 g/mol
• Exact Mass: 507.18
• IUPAC Name: N-(4-chlorophenyl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide
• SMILES: CC1(C)CCC2(CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)CN1S(=O)(=O)c1cccc(F)c1
• InChI: InChI=1S/C25H31ClFN3O3S/c1-24(2)10-11-25(18-30(24)34(32,33)22-5-3-4-20(27)16-22)12-14-29(15-13-25)17-23(31)28-21-8-6-19(26)7-9-21/h3-9,16H,10-15,17-18H2,1-2H3,(H,28,31)
• InChIKey: VHICCRMMJDURDQ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.06
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide (CID 110077723) is N-(4-chlorophenyl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide.

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

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

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

The InChIKey is VHICCRMMJDURDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN3O3S/c1-24(2)10-11-25(18-30(24)34(32,33)22-5-3-4-20(27)16-22)12-14-29(15-13-25)17-23(31)28-21-8-6-19(26)7-9-21/h3-9,16H,10-15,17-18H2,1-2H3,(H,28,31).

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

N-(4-chlorophenyl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide has a molecular weight of 508.06 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide is sourced from PubChem (CID 110077723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).