N-[3-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4,6-trimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide

C28H33F3N4O8S — CID 18931112

About N-[3-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4,6-trimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4,6-trimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 18931112) has the molecular formula C28H33F3N4O8S and a molecular weight of 642.65 g/mol. Its IUPAC name is N-[3-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4,6-trimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4,6-trimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 18931112
• Molecular Formula: C28H33F3N4O8S
• Molecular Weight: 642.65 g/mol
• Exact Mass: 642.20
• IUPAC Name: N-[3-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4,6-trimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
• SMILES: COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)c(OC)c1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H33F3N4O8S/c1-41-20-16-21(42-2)23(34-44(39,40)18-9-7-17(8-10-18)28(29,30)31)24(43-3)22(20)19(36)6-4-5-13-35-14-11-27(12-15-35)25(37)32-26(38)33-27/h7-10,16,34H,4-6,11-15H2,1-3H3,(H2,32,33,37,38)
• InChIKey: XWOMZKMHYPYGGT-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.65
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4,6-trimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[3-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4,6-trimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 18931112) is N-[3-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4,6-trimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[3-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4,6-trimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[3-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4,6-trimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide is COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)c(OC)c1NS(=O)(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[3-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4,6-trimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide?

The InChIKey is XWOMZKMHYPYGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O8S/c1-41-20-16-21(42-2)23(34-44(39,40)18-9-7-17(8-10-18)28(29,30)31)24(43-3)22(20)19(36)6-4-5-13-35-14-11-27(12-15-35)25(37)32-26(38)33-27/h7-10,16,34H,4-6,11-15H2,1-3H3,(H2,32,33,37,38).

What are the key properties of N-[3-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4,6-trimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide?

N-[3-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4,6-trimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 642.65 g/mol, XLogP of 3.56, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4,6-trimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 18931112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).