About 2-[(4S)-5-[4-(12-aminododecyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine
2-[(4S)-5-[4-(12-aminododecyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine (PubChem CID 11700643) has the molecular formula C29H50F3N7O3S
and a molecular weight of 633.83 g/mol. Its IUPAC name is 2-[(4S)-5-[4-(12-aminododecyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine.
Molecular Properties
| Compound Name | 2-[(4S)-5-[4-(12-aminododecyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine |
|---|
| PubChem CID | 11700643 |
|---|
| Molecular Formula | C29H50F3N7O3S |
|---|
| Molecular Weight | 633.83 g/mol |
|---|
| Exact Mass | 633.36 |
|---|
| IUPAC Name | 2-[(4S)-5-[4-(12-aminododecyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine |
|---|
| SMILES | NCCCCCCCCCCCCN1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 |
|---|
| InChI | InChI=1S/C29H50F3N7O3S/c30-29(31,32)24-13-11-14-25(23-24)43(41,42)37-26(15-12-17-36-28(34)35)27(40)39-21-19-38(20-22-39)18-10-8-6-4-2-1-3-5-7-9-16-33/h11,13-14,23,26,37H,1-10,12,15-22,33H2,(H4,34,35,36)/t26-/m0/s1 |
|---|
| InChIKey | XMUFRADMMJZLAV-SANMLTNESA-N |
|---|
| XLogP | 3.41 |
|---|
| TPSA | 160.14 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 20 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 633.83 |
| LogP ≤ 5 | 3.41 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze 2-[(4S)-5-[4-(12-aminododecyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine 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 2-[(4S)-5-[4-(12-aminododecyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine?
The IUPAC name of 2-[(4S)-5-[4-(12-aminododecyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine (CID 11700643) is 2-[(4S)-5-[4-(12-aminododecyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine.
What is the SMILES notation for 2-[(4S)-5-[4-(12-aminododecyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine?
The canonical SMILES for 2-[(4S)-5-[4-(12-aminododecyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine is NCCCCCCCCCCCCN1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[(4S)-5-[4-(12-aminododecyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine?
The InChIKey is XMUFRADMMJZLAV-SANMLTNESA-N. The full InChI is InChI=1S/C29H50F3N7O3S/c30-29(31,32)24-13-11-14-25(23-24)43(41,42)37-26(15-12-17-36-28(34)35)27(40)39-21-19-38(20-22-39)18-10-8-6-4-2-1-3-5-7-9-16-33/h11,13-14,23,26,37H,1-10,12,15-22,33H2,(H4,34,35,36)/t26-/m0/s1.
What are the key properties of 2-[(4S)-5-[4-(12-aminododecyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine?
2-[(4S)-5-[4-(12-aminododecyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine has a molecular weight of 633.83 g/mol, XLogP of 3.41, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-5-[4-(12-aminododecyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine is sourced from PubChem (CID 11700643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).