About 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one
1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one (PubChem CID 153368186) has the molecular formula C22H26Cl3NO6S
and a molecular weight of 538.88 g/mol. Its IUPAC name is 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one.
Molecular Properties
| Compound Name | 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one |
|---|
| PubChem CID | 153368186 |
|---|
| Molecular Formula | C22H26Cl3NO6S |
|---|
| Molecular Weight | 538.88 g/mol |
|---|
| Exact Mass | 537.05 |
|---|
| IUPAC Name | 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one |
|---|
| SMILES | CS(O)(O)NCC(=O)COc1ccc(C2(c3cc(Cl)c(OCCCCl)c(Cl)c3)COC2)cc1 |
|---|
| InChI | InChI=1S/C22H26Cl3NO6S/c1-33(28,29)26-11-17(27)12-32-18-5-3-15(4-6-18)22(13-30-14-22)16-9-19(24)21(20(25)10-16)31-8-2-7-23/h3-6,9-10,26,28-29H,2,7-8,11-14H2,1H3 |
|---|
| InChIKey | KKBQSGJGHZLOCW-UHFFFAOYSA-N |
|---|
| XLogP | 5.15 |
|---|
| TPSA | 97.25 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 538.88 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Analyze 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one 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 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one?
The IUPAC name of 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one (CID 153368186) is 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one.
What is the SMILES notation for 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one?
The canonical SMILES for 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one is CS(O)(O)NCC(=O)COc1ccc(C2(c3cc(Cl)c(OCCCCl)c(Cl)c3)COC2)cc1.
What is the InChIKey of 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one?
The InChIKey is KKBQSGJGHZLOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl3NO6S/c1-33(28,29)26-11-17(27)12-32-18-5-3-15(4-6-18)22(13-30-14-22)16-9-19(24)21(20(25)10-16)31-8-2-7-23/h3-6,9-10,26,28-29H,2,7-8,11-14H2,1H3.
What are the key properties of 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one?
1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one has a molecular weight of 538.88 g/mol, XLogP of 5.15, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one is sourced from PubChem (CID 153368186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).