tert-butyl 4-[[4-(4-hydroxybut-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate

C22H31N3O7S — CID 24860421

IUPACtert-butyl 4-[[4-(4-hydroxybut-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(NCC#CCO)cc2)(C(=O)NO)CC1
InChIInChI=1S/C22H31N3O7S/c1-21(2,3)32-20(28)25-13-10-22(11-14-25,19(27)24-29)16-33(30,31)18-8-6-17(7-9-18)23-12-4-5-15-26/h6-9,23,26,29H,10-16H2,1-3H3,(H,24,27)
InChIKeyHPBWNXRDTAWPAP-UHFFFAOYSA-N
MW481.57 g/mol
LogP1.39
Rot. Bonds6

About tert-butyl 4-[[4-(4-hydroxybut-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate

tert-butyl 4-[[4-(4-hydroxybut-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate (PubChem CID 24860421) has the molecular formula C22H31N3O7S and a molecular weight of 481.57 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-hydroxybut-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-hydroxybut-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
PubChem CID24860421
Molecular FormulaC22H31N3O7S
Molecular Weight481.57 g/mol
Exact Mass481.19
IUPAC Nametert-butyl 4-[[4-(4-hydroxybut-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(NCC#CCO)cc2)(C(=O)NO)CC1
InChIInChI=1S/C22H31N3O7S/c1-21(2,3)32-20(28)25-13-10-22(11-14-25,19(27)24-29)16-33(30,31)18-8-6-17(7-9-18)23-12-4-5-15-26/h6-9,23,26,29H,10-16H2,1-3H3,(H,24,27)
InChIKeyHPBWNXRDTAWPAP-UHFFFAOYSA-N
XLogP1.39
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-hydroxybut-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-hydroxybut-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate (CID 24860421) is tert-butyl 4-[[4-(4-hydroxybut-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-hydroxybut-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-hydroxybut-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(NCC#CCO)cc2)(C(=O)NO)CC1.
What is the InChIKey of tert-butyl 4-[[4-(4-hydroxybut-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The InChIKey is HPBWNXRDTAWPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O7S/c1-21(2,3)32-20(28)25-13-10-22(11-14-25,19(27)24-29)16-33(30,31)18-8-6-17(7-9-18)23-12-4-5-15-26/h6-9,23,26,29H,10-16H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl 4-[[4-(4-hydroxybut-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
tert-butyl 4-[[4-(4-hydroxybut-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-hydroxybut-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 24860421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).