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

C23H33N3O6S — CID 24860420

IUPACtert-butyl 4-[[4-[but-2-ynyl(methyl)amino]phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
SMILESCC#CCN(C)c1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H33N3O6S/c1-6-7-14-25(5)18-8-10-19(11-9-18)33(30,31)17-23(20(27)24-29)12-15-26(16-13-23)21(28)32-22(2,3)4/h8-11,29H,12-17H2,1-5H3,(H,24,27)
InChIKeyVYJYRILYFYRPCK-UHFFFAOYSA-N
MW479.60 g/mol
LogP2.44
Rot. Bonds6

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

tert-butyl 4-[[4-[but-2-ynyl(methyl)amino]phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate (PubChem CID 24860420) has the molecular formula C23H33N3O6S and a molecular weight of 479.60 g/mol. Its IUPAC name is tert-butyl 4-[[4-[but-2-ynyl(methyl)amino]phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[but-2-ynyl(methyl)amino]phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
PubChem CID24860420
Molecular FormulaC23H33N3O6S
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC Nametert-butyl 4-[[4-[but-2-ynyl(methyl)amino]phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
SMILESCC#CCN(C)c1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H33N3O6S/c1-6-7-14-25(5)18-8-10-19(11-9-18)33(30,31)17-23(20(27)24-29)12-15-26(16-13-23)21(28)32-22(2,3)4/h8-11,29H,12-17H2,1-5H3,(H,24,27)
InChIKeyVYJYRILYFYRPCK-UHFFFAOYSA-N
XLogP2.44
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 52.44
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[4-[but-2-ynyl(methyl)amino]phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[but-2-ynyl(methyl)amino]phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[but-2-ynyl(methyl)amino]phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate (CID 24860420) is tert-butyl 4-[[4-[but-2-ynyl(methyl)amino]phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[but-2-ynyl(methyl)amino]phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[but-2-ynyl(methyl)amino]phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate is CC#CCN(C)c1ccc(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-ynyl(methyl)amino]phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The InChIKey is VYJYRILYFYRPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O6S/c1-6-7-14-25(5)18-8-10-19(11-9-18)33(30,31)17-23(20(27)24-29)12-15-26(16-13-23)21(28)32-22(2,3)4/h8-11,29H,12-17H2,1-5H3,(H,24,27).
What are the key properties of tert-butyl 4-[[4-[but-2-ynyl(methyl)amino]phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
tert-butyl 4-[[4-[but-2-ynyl(methyl)amino]phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[but-2-ynyl(methyl)amino]phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 24860420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).