tert-butyl 4-(hydroxycarbamoyl)-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-1-carboxylate

C24H30N2O7S — CID 11562747

IUPACtert-butyl 4-(hydroxycarbamoyl)-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)(C(=O)NO)CC1
InChIInChI=1S/C24H30N2O7S/c1-23(2,3)33-22(28)26-15-13-24(14-16-26,21(27)25-29)17-34(30,31)20-11-9-19(10-12-20)32-18-7-5-4-6-8-18/h4-12,29H,13-17H2,1-3H3,(H,25,27)
InChIKeyXXKPJSZGWAMVSD-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl 4-(hydroxycarbamoyl)-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-1-carboxylate

tert-butyl 4-(hydroxycarbamoyl)-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 11562747) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is tert-butyl 4-(hydroxycarbamoyl)-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxycarbamoyl)-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-1-carboxylate
PubChem CID11562747
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Nametert-butyl 4-(hydroxycarbamoyl)-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)(C(=O)NO)CC1
InChIInChI=1S/C24H30N2O7S/c1-23(2,3)33-22(28)26-15-13-24(14-16-26,21(27)25-29)17-34(30,31)20-11-9-19(10-12-20)32-18-7-5-4-6-8-18/h4-12,29H,13-17H2,1-3H3,(H,25,27)
InChIKeyXXKPJSZGWAMVSD-UHFFFAOYSA-N
XLogP3.78
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.78
H-Bond Donors ≤ 52
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 tert-butyl 4-(hydroxycarbamoyl)-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxycarbamoyl)-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-1-carboxylate (CID 11562747) is tert-butyl 4-(hydroxycarbamoyl)-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxycarbamoyl)-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxycarbamoyl)-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)(C(=O)NO)CC1.
What is the InChIKey of tert-butyl 4-(hydroxycarbamoyl)-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is XXKPJSZGWAMVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-23(2,3)33-22(28)26-15-13-24(14-16-26,21(27)25-29)17-34(30,31)20-11-9-19(10-12-20)32-18-7-5-4-6-8-18/h4-12,29H,13-17H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 4-(hydroxycarbamoyl)-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-1-carboxylate?
tert-butyl 4-(hydroxycarbamoyl)-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxycarbamoyl)-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 11562747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).