4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid

C23H26N2O7S — CID 118179857

IUPAC4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2cccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)c2)cc1
InChIInChI=1S/C23H26N2O7S/c26-20(27)16-4-6-17(7-5-16)32-18-2-1-3-19(14-18)33(30,31)23(21(28)25-29)9-8-22(15-23)10-12-24-13-11-22/h1-7,14,24,29H,8-13,15H2,(H,25,28)(H,26,27)
InChIKeyGJORJAVBYPJRTQ-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.75
Rot. Bonds6

About 4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid

4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid (PubChem CID 118179857) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is 4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid
PubChem CID118179857
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Name4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2cccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)c2)cc1
InChIInChI=1S/C23H26N2O7S/c26-20(27)16-4-6-17(7-5-16)32-18-2-1-3-19(14-18)33(30,31)23(21(28)25-29)9-8-22(15-23)10-12-24-13-11-22/h1-7,14,24,29H,8-13,15H2,(H,25,28)(H,26,27)
InChIKeyGJORJAVBYPJRTQ-UHFFFAOYSA-N
XLogP2.75
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid?
The IUPAC name of 4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid (CID 118179857) is 4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid?
The canonical SMILES for 4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid is O=C(O)c1ccc(Oc2cccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)c2)cc1.
What is the InChIKey of 4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid?
The InChIKey is GJORJAVBYPJRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S/c26-20(27)16-4-6-17(7-5-16)32-18-2-1-3-19(14-18)33(30,31)23(21(28)25-29)9-8-22(15-23)10-12-24-13-11-22/h1-7,14,24,29H,8-13,15H2,(H,25,28)(H,26,27).
What are the key properties of 4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid?
4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid has a molecular weight of 474.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid is sourced from PubChem (CID 118179857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).