4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid

C21H24N2O7S — CID 18406831

IUPAC4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CCS(=O)(=O)c2ccc(Oc3ccccc3)cc2)(C(=O)NO)CC1
InChIInChI=1S/C21H24N2O7S/c24-19(22-27)21(10-13-23(14-11-21)20(25)26)12-15-31(28,29)18-8-6-17(7-9-18)30-16-4-2-1-3-5-16/h1-9,27H,10-15H2,(H,22,24)(H,25,26)
InChIKeyDXPIUACLYSSTSH-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.91
Rot. Bonds7

About 4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid

4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid (PubChem CID 18406831) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid
PubChem CID18406831
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CCS(=O)(=O)c2ccc(Oc3ccccc3)cc2)(C(=O)NO)CC1
InChIInChI=1S/C21H24N2O7S/c24-19(22-27)21(10-13-23(14-11-21)20(25)26)12-15-31(28,29)18-8-6-17(7-9-18)30-16-4-2-1-3-5-16/h1-9,27H,10-15H2,(H,22,24)(H,25,26)
InChIKeyDXPIUACLYSSTSH-UHFFFAOYSA-N
XLogP2.91
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

N,1-dihydroxy-2-(4-phenoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 142640881
N-hydroxy-2-(4-phenoxyphenyl)sulfonylacetamide
CID 11616500
N-hydroxy-1-methyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 11589972
(2R)-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpyrrolidine-2-carboxamide
CID 10164671
tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride
CID 11598734
N-hydroxy-2-methyl-4-(4-phenoxyphenyl)sulfonylbutanamide
CID 12968522
N-hydroxy-4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 11561492
4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-hydroxyoxane-4-carboxamide
CID 3342298
1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride
CID 23513896
1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11711856
1-benzoyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 22707809
4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid
CID 91319180

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid (CID 18406831) is 4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CCS(=O)(=O)c2ccc(Oc3ccccc3)cc2)(C(=O)NO)CC1.
What is the InChIKey of 4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid?
The InChIKey is DXPIUACLYSSTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c24-19(22-27)21(10-13-23(14-11-21)20(25)26)12-15-31(28,29)18-8-6-17(7-9-18)30-16-4-2-1-3-5-16/h1-9,27H,10-15H2,(H,22,24)(H,25,26).
What are the key properties of 4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid?
4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid has a molecular weight of 448.50 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 18406831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).