[2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate

C₂₄H₂₇ClN₂O₇S — CID 118179860

About [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate

[2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate (PubChem CID 118179860) has the molecular formula C₂₄H₂₇ClN₂O₇S and a molecular weight of 523.01 g/mol. Its IUPAC name is [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate
• PubChem CID: 118179860
• Molecular Formula: C₂₄H₂₇ClN₂O₇S
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.12
• IUPAC Name: [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2Cl)cc1
• InChI: InChI=1S/C24H27ClN2O7S/c1-33-17-4-2-16(3-5-17)21(28)34-20-7-6-18(14-19(20)25)35(31,32)24(22(29)27-30)9-8-23(15-24)10-12-26-13-11-23/h2-7,14,26,30H,8-13,15H2,1H3,(H,27,29)
• InChIKey: TVYWKGIOFJEPQW-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate (CID 118179860) is [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2Cl)cc1.

What is the InChIKey of [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate?

The InChIKey is TVYWKGIOFJEPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O7S/c1-33-17-4-2-16(3-5-17)21(28)34-20-7-6-18(14-19(20)25)35(31,32)24(22(29)27-30)9-8-23(15-24)10-12-26-13-11-23/h2-7,14,26,30H,8-13,15H2,1H3,(H,27,29).

What are the key properties of [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate?

[2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate has a molecular weight of 523.01 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 118179860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118179860 — identifiers, structure, computed properties (public domain)

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