N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide

C28H35N3O5S — CID 174348205

About N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide

N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide (PubChem CID 174348205) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide
• PubChem CID: 174348205
• Molecular Formula: C28H35N3O5S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC=O)c(COCC)c1
• InChI: InChI=1S/C28H35N3O5S/c1-3-5-12-26-30-28(15-8-9-16-28)27(33)31(26)18-21-13-14-23(22(17-21)19-36-4-2)24-10-6-7-11-25(24)37(34,35)29-20-32/h6-7,10-11,13-14,17,20H,3-5,8-9,12,15-16,18-19H2,1-2H3,(H,29,32)
• InChIKey: OLMJCZZCTZVDAS-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide?

The IUPAC name of N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide (CID 174348205) is N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide.

What is the SMILES notation for N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide?

The canonical SMILES for N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC=O)c(COCC)c1.

What is the InChIKey of N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide?

The InChIKey is OLMJCZZCTZVDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-3-5-12-26-30-28(15-8-9-16-28)27(33)31(26)18-21-13-14-23(22(17-21)19-36-4-2)24-10-6-7-11-25(24)37(34,35)29-20-32/h6-7,10-11,13-14,17,20H,3-5,8-9,12,15-16,18-19H2,1-2H3,(H,29,32).

What are the key properties of N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide?

N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide has a molecular weight of 525.67 g/mol, XLogP of 4.57, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide is sourced from PubChem (CID 174348205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).