About 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide
4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 142229858) has the molecular formula C24H25BrF3N5O3S
and a molecular weight of 600.46 g/mol. Its IUPAC name is 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide.
Molecular Properties
| Compound Name | 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide |
|---|
| PubChem CID | 142229858 |
|---|
| Molecular Formula | C24H25BrF3N5O3S |
|---|
| Molecular Weight | 600.46 g/mol |
|---|
| Exact Mass | 599.08 |
|---|
| IUPAC Name | 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide |
|---|
| SMILES | CNc1nc(NC=C2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12 |
|---|
| InChI | InChI=1S/C24H25BrF3N5O3S/c1-29-22-18-4-2-3-5-19(18)32-23(33-22)30-13-15-6-8-16(9-7-15)14-31-37(34,35)21-11-10-17(25)12-20(21)36-24(26,27)28/h2-5,10-13,16,31H,6-9,14H2,1H3,(H2,29,30,32,33)/b15-13- |
|---|
| InChIKey | MULCZZPFHKMOHW-SQFISAMPSA-N |
|---|
| XLogP | 5.80 |
|---|
| TPSA | 105.24 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 600.46 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide 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-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 142229858) is 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide is CNc1nc(NC=C2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12.
What is the InChIKey of 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is MULCZZPFHKMOHW-SQFISAMPSA-N. The full InChI is InChI=1S/C24H25BrF3N5O3S/c1-29-22-18-4-2-3-5-19(18)32-23(33-22)30-13-15-6-8-16(9-7-15)14-31-37(34,35)21-11-10-17(25)12-20(21)36-24(26,27)28/h2-5,10-13,16,31H,6-9,14H2,1H3,(H2,29,30,32,33)/b15-13-.
What are the key properties of 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 600.46 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 142229858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).