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

C22H31N3O6S — CID 24768528

IUPACtert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
SMILESCC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
InChIKeyRXFCFGLSOUOCEA-UHFFFAOYSA-N
MW465.57 g/mol
LogP2.42
Rot. Bonds6

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

tert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate (PubChem CID 24768528) has the molecular formula C22H31N3O6S and a molecular weight of 465.57 g/mol. Its IUPAC name is tert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
PubChem CID24768528
Molecular FormulaC22H31N3O6S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC Nametert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
SMILESCC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
InChIKeyRXFCFGLSOUOCEA-UHFFFAOYSA-N
XLogP2.42
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 52.42
H-Bond Donors ≤ 53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate (CID 24768528) is tert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate is CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The InChIKey is RXFCFGLSOUOCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
tert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate has a molecular weight of 465.57 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 24768528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).