1-[4-[2-[[2-(9,9-difluorononyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea

C28H43F2N5O4S — CID 66817405

About 1-[4-[2-[[2-(9,9-difluorononyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea

1-[4-[2-[[2-(9,9-difluorononyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea (PubChem CID 66817405) has the molecular formula C28H43F2N5O4S and a molecular weight of 583.75 g/mol. Its IUPAC name is 1-[4-[2-[[2-(9,9-difluorononyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[4-[2-[[2-(9,9-difluorononyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
• PubChem CID: 66817405
• Molecular Formula: C28H43F2N5O4S
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.30
• IUPAC Name: 1-[4-[2-[[2-(9,9-difluorononyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
• SMILES: Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(CCCCCCCCC(F)F)NC2=O
• InChI: InChI=1S/C28H43F2N5O4S/c1-20-18-22(34(3)27(31)37)19-21(2)23(20)12-17-40(38,39)35-15-13-28(14-16-35)26(36)32-25(33-28)11-9-7-5-4-6-8-10-24(29)30/h18-19,24H,4-17H2,1-3H3,(H2,31,37)(H,32,33,36)
• InChIKey: KNOOWAOLKMNCNO-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 125.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[2-(9,9-difluorononyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea?

The IUPAC name of 1-[4-[2-[[2-(9,9-difluorononyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea (CID 66817405) is 1-[4-[2-[[2-(9,9-difluorononyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea.

What is the SMILES notation for 1-[4-[2-[[2-(9,9-difluorononyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea?

The canonical SMILES for 1-[4-[2-[[2-(9,9-difluorononyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea is Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(CCCCCCCCC(F)F)NC2=O.

What is the InChIKey of 1-[4-[2-[[2-(9,9-difluorononyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea?

The InChIKey is KNOOWAOLKMNCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43F2N5O4S/c1-20-18-22(34(3)27(31)37)19-21(2)23(20)12-17-40(38,39)35-15-13-28(14-16-35)26(36)32-25(33-28)11-9-7-5-4-6-8-10-24(29)30/h18-19,24H,4-17H2,1-3H3,(H2,31,37)(H,32,33,36).

What are the key properties of 1-[4-[2-[[2-(9,9-difluorononyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea?

1-[4-[2-[[2-(9,9-difluorononyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea has a molecular weight of 583.75 g/mol, XLogP of 4.44, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[2-(9,9-difluorononyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea is sourced from PubChem (CID 66817405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).