About (E)-2-(4-chlorophenyl)-N-(cyanomethyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
(E)-2-(4-chlorophenyl)-N-(cyanomethyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide (PubChem CID 10227693) has the molecular formula C21H25ClN4O5S
and a molecular weight of 480.97 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-N-(cyanomethyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide.
Molecular Properties
| Compound Name | (E)-2-(4-chlorophenyl)-N-(cyanomethyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide |
|---|
| PubChem CID | 10227693 |
|---|
| Molecular Formula | C21H25ClN4O5S |
|---|
| Molecular Weight | 480.97 g/mol |
|---|
| Exact Mass | 480.12 |
|---|
| IUPAC Name | (E)-2-(4-chlorophenyl)-N-(cyanomethyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide |
|---|
| SMILES | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N(CC#N)S(=O)(=O)/C=C/c2ccc(Cl)cc2)C1=O |
|---|
| InChI | InChI=1S/C21H25ClN4O5S/c1-16(20(27)24-11-13-31-14-12-24)25-9-6-19(21(25)28)26(10-8-23)32(29,30)15-7-17-2-4-18(22)5-3-17/h2-5,7,15-16,19H,6,9-14H2,1H3/b15-7+/t16-,19-/m0/s1 |
|---|
| InChIKey | HYISNJUZKPKKCH-DXAXNQGJSA-N |
|---|
| XLogP | 1.31 |
|---|
| TPSA | 111.02 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 480.97 |
| LogP ≤ 5 | 1.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanamide', 'substructure': 'N/A'} |
|---|
Analyze (E)-2-(4-chlorophenyl)-N-(cyanomethyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide 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 (E)-2-(4-chlorophenyl)-N-(cyanomethyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The IUPAC name of (E)-2-(4-chlorophenyl)-N-(cyanomethyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide (CID 10227693) is (E)-2-(4-chlorophenyl)-N-(cyanomethyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-N-(cyanomethyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The canonical SMILES for (E)-2-(4-chlorophenyl)-N-(cyanomethyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide is C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N(CC#N)S(=O)(=O)/C=C/c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (E)-2-(4-chlorophenyl)-N-(cyanomethyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The InChIKey is HYISNJUZKPKKCH-DXAXNQGJSA-N. The full InChI is InChI=1S/C21H25ClN4O5S/c1-16(20(27)24-11-13-31-14-12-24)25-9-6-19(21(25)28)26(10-8-23)32(29,30)15-7-17-2-4-18(22)5-3-17/h2-5,7,15-16,19H,6,9-14H2,1H3/b15-7+/t16-,19-/m0/s1.
What are the key properties of (E)-2-(4-chlorophenyl)-N-(cyanomethyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
(E)-2-(4-chlorophenyl)-N-(cyanomethyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide has a molecular weight of 480.97 g/mol, XLogP of 1.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)-N-(cyanomethyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 10227693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).