[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone

C27H29N3O6S — CID 4637625

About [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone

[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone (PubChem CID 4637625) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone.

Molecular Properties

• Compound Name: [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone
• PubChem CID: 4637625
• Molecular Formula: C27H29N3O6S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.18
• IUPAC Name: [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone
• SMILES: Cc1ccc(C)c(S(=O)(=O)N2CCC3(CCN(C(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)C3)CC2)c1
• InChI: InChI=1S/C27H29N3O6S/c1-19-7-8-20(2)25(17-19)37(34,35)29-15-12-27(13-16-29)11-14-28(18-27)26(31)24-10-9-23(36-24)21-5-3-4-6-22(21)30(32)33/h3-10,17H,11-16,18H2,1-2H3
• InChIKey: XXZUIOOAXFHCBD-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 113.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone?

The IUPAC name of [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone (CID 4637625) is [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone.

What is the SMILES notation for [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone?

The canonical SMILES for [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone is Cc1ccc(C)c(S(=O)(=O)N2CCC3(CCN(C(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)C3)CC2)c1.

What is the InChIKey of [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone?

The InChIKey is XXZUIOOAXFHCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-19-7-8-20(2)25(17-19)37(34,35)29-15-12-27(13-16-29)11-14-28(18-27)26(31)24-10-9-23(36-24)21-5-3-4-6-22(21)30(32)33/h3-10,17H,11-16,18H2,1-2H3.

What are the key properties of [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone?

[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone has a molecular weight of 523.61 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone is sourced from PubChem (CID 4637625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).