1-[4-[2-[[2-(6-ethoxyhexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea

C27H43N5O5S — CID 66817475

About 1-[4-[2-[[2-(6-ethoxyhexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea

1-[4-[2-[[2-(6-ethoxyhexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea (PubChem CID 66817475) has the molecular formula C27H43N5O5S and a molecular weight of 549.74 g/mol. Its IUPAC name is 1-[4-[2-[[2-(6-ethoxyhexyl)-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-(6-ethoxyhexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
• PubChem CID: 66817475
• Molecular Formula: C27H43N5O5S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.30
• IUPAC Name: 1-[4-[2-[[2-(6-ethoxyhexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
• SMILES: CCOCCCCCCC1=NC2(CCN(S(=O)(=O)CCc3c(C)cc(N(C)C(N)=O)cc3C)CC2)C(=O)N1
• InChI: InChI=1S/C27H43N5O5S/c1-5-37-16-9-7-6-8-10-24-29-25(33)27(30-24)12-14-32(15-13-27)38(35,36)17-11-23-20(2)18-22(19-21(23)3)31(4)26(28)34/h18-19H,5-17H2,1-4H3,(H2,28,34)(H,29,30,33)
• InChIKey: HFBQPUBFTGVTGM-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 134.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
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-(6-ethoxyhexyl)-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-(6-ethoxyhexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea (CID 66817475) is 1-[4-[2-[[2-(6-ethoxyhexyl)-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-(6-ethoxyhexyl)-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-(6-ethoxyhexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea is CCOCCCCCCC1=NC2(CCN(S(=O)(=O)CCc3c(C)cc(N(C)C(N)=O)cc3C)CC2)C(=O)N1.

What is the InChIKey of 1-[4-[2-[[2-(6-ethoxyhexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea?

The InChIKey is HFBQPUBFTGVTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N5O5S/c1-5-37-16-9-7-6-8-10-24-29-25(33)27(30-24)12-14-32(15-13-27)38(35,36)17-11-23-20(2)18-22(19-21(23)3)31(4)26(28)34/h18-19H,5-17H2,1-4H3,(H2,28,34)(H,29,30,33).

What are the key properties of 1-[4-[2-[[2-(6-ethoxyhexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea?

1-[4-[2-[[2-(6-ethoxyhexyl)-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 549.74 g/mol, XLogP of 3.04, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[2-(6-ethoxyhexyl)-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 66817475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).