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

C28H43F2N5O4S — CID 66817385

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

1-[4-[2,2-difluoro-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea (PubChem CID 66817385) has the molecular formula C28H43F2N5O4S and a molecular weight of 583.75 g/mol. Its IUPAC name is 1-[4-[2,2-difluoro-2-[(2-nonyl-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-difluoro-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
• PubChem CID: 66817385
• Molecular Formula: C28H43F2N5O4S
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.30
• IUPAC Name: 1-[4-[2,2-difluoro-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
• SMILES: CCCCCCCCCC1=NC2(CCN(S(=O)(=O)C(F)(F)Cc3c(C)cc(N(C)C(N)=O)cc3C)CC2)C(=O)N1
• InChI: InChI=1S/C28H43F2N5O4S/c1-5-6-7-8-9-10-11-12-24-32-25(36)27(33-24)13-15-35(16-14-27)40(38,39)28(29,30)19-23-20(2)17-22(18-21(23)3)34(4)26(31)37/h17-18H,5-16,19H2,1-4H3,(H2,31,37)(H,32,33,36)
• InChIKey: TWRSKRWHNYDTPO-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 125.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	4.79
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-difluoro-2-[(2-nonyl-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-difluoro-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea (CID 66817385) is 1-[4-[2,2-difluoro-2-[(2-nonyl-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-difluoro-2-[(2-nonyl-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-difluoro-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea is CCCCCCCCCC1=NC2(CCN(S(=O)(=O)C(F)(F)Cc3c(C)cc(N(C)C(N)=O)cc3C)CC2)C(=O)N1.

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

The InChIKey is TWRSKRWHNYDTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43F2N5O4S/c1-5-6-7-8-9-10-11-12-24-32-25(36)27(33-24)13-15-35(16-14-27)40(38,39)28(29,30)19-23-20(2)17-22(18-21(23)3)34(4)26(31)37/h17-18H,5-16,19H2,1-4H3,(H2,31,37)(H,32,33,36).

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

1-[4-[2,2-difluoro-2-[(2-nonyl-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 4.79, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,2-difluoro-2-[(2-nonyl-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 66817385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).