About 4-benzamido-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide
4-benzamido-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide (PubChem CID 151262391) has the molecular formula C28H33N7O5S
and a molecular weight of 579.68 g/mol. Its IUPAC name is 4-benzamido-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide.
Molecular Properties
| Compound Name | 4-benzamido-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide |
|---|
| PubChem CID | 151262391 |
|---|
| Molecular Formula | C28H33N7O5S |
|---|
| Molecular Weight | 579.68 g/mol |
|---|
| Exact Mass | 579.23 |
|---|
| IUPAC Name | 4-benzamido-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide |
|---|
| SMILES | CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3ccccc3)CC2)c1 |
|---|
| InChI | InChI=1S/C28H33N7O5S/c1-34(2)15-7-12-25(36)30-22-10-6-11-23(18-22)41(39,40)35-16-13-21(14-17-35)31-28(38)26-24(19-29-33-26)32-27(37)20-8-4-3-5-9-20/h3-12,18-19,21H,13-17H2,1-2H3,(H,29,33)(H,30,36)(H,31,38)(H,32,37)/b12-7+ |
|---|
| InChIKey | NUPTZQFLDCQLOT-KPKJPENVSA-N |
|---|
| XLogP | 2.30 |
|---|
| TPSA | 156.60 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 579.68 |
| LogP ≤ 5 | 2.30 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 4-benzamido-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide 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 4-benzamido-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-benzamido-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide (CID 151262391) is 4-benzamido-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-benzamido-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-benzamido-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide is CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 4-benzamido-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is NUPTZQFLDCQLOT-KPKJPENVSA-N. The full InChI is InChI=1S/C28H33N7O5S/c1-34(2)15-7-12-25(36)30-22-10-6-11-23(18-22)41(39,40)35-16-13-21(14-17-35)31-28(38)26-24(19-29-33-26)32-27(37)20-8-4-3-5-9-20/h3-12,18-19,21H,13-17H2,1-2H3,(H,29,33)(H,30,36)(H,31,38)(H,32,37)/b12-7+.
What are the key properties of 4-benzamido-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide?
4-benzamido-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 579.68 g/mol, XLogP of 2.30, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamido-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 151262391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).