About 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 15991562) has the molecular formula C30H36N4O5S2
and a molecular weight of 596.78 g/mol. Its IUPAC name is 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide.
Molecular Properties
| Compound Name | 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide |
|---|
| PubChem CID | 15991562 |
|---|
| Molecular Formula | C30H36N4O5S2 |
|---|
| Molecular Weight | 596.78 g/mol |
|---|
| Exact Mass | 596.21 |
|---|
| IUPAC Name | 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide |
|---|
| SMILES | CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 |
|---|
| InChI | InChI=1S/C30H36N4O5S2/c1-29(2)16-18-33(19-17-29)23-12-10-22(11-13-23)28(35)32-41(38,39)25-14-15-26(27(20-25)34(36)37)31-30(3,4)21-40-24-8-6-5-7-9-24/h5-15,20,31H,16-19,21H2,1-4H3,(H,32,35) |
|---|
| InChIKey | FQHHQKOASLDQEQ-UHFFFAOYSA-N |
|---|
| XLogP | 6.32 |
|---|
| TPSA | 121.65 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 596.78 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide 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-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide (CID 15991562) is 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide is CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is FQHHQKOASLDQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5S2/c1-29(2)16-18-33(19-17-29)23-12-10-22(11-13-23)28(35)32-41(38,39)25-14-15-26(27(20-25)34(36)37)31-30(3,4)21-40-24-8-6-5-7-9-24/h5-15,20,31H,16-19,21H2,1-4H3,(H,32,35).
What are the key properties of 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 596.78 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 15991562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).