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

C28H45N5O5S — CID 66817472

About 1-[4-[2-[[2-(9-hydroxynonyl)-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-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea (PubChem CID 66817472) has the molecular formula C28H45N5O5S and a molecular weight of 563.77 g/mol. Its IUPAC name is 1-[4-[2-[[2-(9-hydroxynonyl)-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-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
• PubChem CID: 66817472
• Molecular Formula: C28H45N5O5S
• Molecular Weight: 563.77 g/mol
• Exact Mass: 563.31
• IUPAC Name: 1-[4-[2-[[2-(9-hydroxynonyl)-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(CCCCCCCCCO)NC2=O
• InChI: InChI=1S/C28H45N5O5S/c1-21-19-23(32(3)27(29)36)20-22(2)24(21)12-18-39(37,38)33-15-13-28(14-16-33)26(35)30-25(31-28)11-9-7-5-4-6-8-10-17-34/h19-20,34H,4-18H2,1-3H3,(H2,29,36)(H,30,31,35)
• InChIKey: KYTWAAAPTXJKCD-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 145.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.77
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-hydroxynonyl)-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-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea (CID 66817472) is 1-[4-[2-[[2-(9-hydroxynonyl)-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-hydroxynonyl)-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-hydroxynonyl)-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(CCCCCCCCCO)NC2=O.

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

The InChIKey is KYTWAAAPTXJKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O5S/c1-21-19-23(32(3)27(29)36)20-22(2)24(21)12-18-39(37,38)33-15-13-28(14-16-33)26(35)30-25(31-28)11-9-7-5-4-6-8-10-17-34/h19-20,34H,4-18H2,1-3H3,(H2,29,36)(H,30,31,35).

What are the key properties of 1-[4-[2-[[2-(9-hydroxynonyl)-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-hydroxynonyl)-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 563.77 g/mol, XLogP of 3.17, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[2-(9-hydroxynonyl)-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 66817472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).