About tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]piperidine-1-carboxylate
tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]piperidine-1-carboxylate (PubChem CID 123966506) has the molecular formula C22H31BrF2N2O5S
and a molecular weight of 553.47 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]piperidine-1-carboxylate |
|---|
| PubChem CID | 123966506 |
|---|
| Molecular Formula | C22H31BrF2N2O5S |
|---|
| Molecular Weight | 553.47 g/mol |
|---|
| Exact Mass | 552.11 |
|---|
| IUPAC Name | tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]piperidine-1-carboxylate |
|---|
| SMILES | C=C(C)C(F)(F)CN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cc(Br)ccc1OC |
|---|
| InChI | InChI=1S/C22H31BrF2N2O5S/c1-15(2)22(24,25)14-27(33(29,30)19-13-16(23)7-8-18(19)31-6)17-9-11-26(12-10-17)20(28)32-21(3,4)5/h7-8,13,17H,1,9-12,14H2,2-6H3 |
|---|
| InChIKey | GUAUIASGXBUTLP-UHFFFAOYSA-N |
|---|
| XLogP | 5.06 |
|---|
| TPSA | 76.15 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 553.47 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]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-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]piperidine-1-carboxylate (CID 123966506) is tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]piperidine-1-carboxylate is C=C(C)C(F)(F)CN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cc(Br)ccc1OC.
What is the InChIKey of tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]piperidine-1-carboxylate?
The InChIKey is GUAUIASGXBUTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrF2N2O5S/c1-15(2)22(24,25)14-27(33(29,30)19-13-16(23)7-8-18(19)31-6)17-9-11-26(12-10-17)20(28)32-21(3,4)5/h7-8,13,17H,1,9-12,14H2,2-6H3.
What are the key properties of tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]piperidine-1-carboxylate has a molecular weight of 553.47 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 123966506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).