About 2-[[4-[4-[(4-methoxy-4-oxobutyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-4-(methylamino)-1-benzofuran
2-[[4-[4-[(4-methoxy-4-oxobutyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-4-(methylamino)-1-benzofuran (PubChem CID 91126206) has the molecular formula C28H28N3O6S-
and a molecular weight of 534.61 g/mol. Its IUPAC name is 2-[[4-[4-[(4-methoxy-4-oxobutyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-4-(methylamino)-1-benzofuran.
Molecular Properties
| Compound Name | 2-[[4-[4-[(4-methoxy-4-oxobutyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-4-(methylamino)-1-benzofuran |
|---|
| PubChem CID | 91126206 |
|---|
| Molecular Formula | C28H28N3O6S- |
|---|
| Molecular Weight | 534.61 g/mol |
|---|
| Exact Mass | 534.17 |
|---|
| IUPAC Name | 2-[[4-[4-[(4-methoxy-4-oxobutyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-4-(methylamino)-1-benzofuran |
|---|
| SMILES | CNc1cccc2oc(C(=O)Nc3ccc(-c4ccc(N(CCCC(=O)OC)S(=O)[O-])cc4)cc3)c(C)c12 |
|---|
| InChI | InChI=1S/C28H29N3O6S/c1-18-26-23(29-2)6-4-7-24(26)37-27(18)28(33)30-21-13-9-19(10-14-21)20-11-15-22(16-12-20)31(38(34)35)17-5-8-25(32)36-3/h4,6-7,9-16,29H,5,8,17H2,1-3H3,(H,30,33)(H,34,35)/p-1 |
|---|
| InChIKey | SAYQOKJQLUPKCY-UHFFFAOYSA-M |
|---|
| XLogP | 5.26 |
|---|
| TPSA | 123.94 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 534.61 |
| LogP ≤ 5 | 5.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
|---|
Analyze 2-[[4-[4-[(4-methoxy-4-oxobutyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-4-(methylamino)-1-benzofuran 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-[[4-[4-[(4-methoxy-4-oxobutyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-4-(methylamino)-1-benzofuran?
The IUPAC name of 2-[[4-[4-[(4-methoxy-4-oxobutyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-4-(methylamino)-1-benzofuran (CID 91126206) is 2-[[4-[4-[(4-methoxy-4-oxobutyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-4-(methylamino)-1-benzofuran.
What is the SMILES notation for 2-[[4-[4-[(4-methoxy-4-oxobutyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-4-(methylamino)-1-benzofuran?
The canonical SMILES for 2-[[4-[4-[(4-methoxy-4-oxobutyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-4-(methylamino)-1-benzofuran is CNc1cccc2oc(C(=O)Nc3ccc(-c4ccc(N(CCCC(=O)OC)S(=O)[O-])cc4)cc3)c(C)c12.
What is the InChIKey of 2-[[4-[4-[(4-methoxy-4-oxobutyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-4-(methylamino)-1-benzofuran?
The InChIKey is SAYQOKJQLUPKCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29N3O6S/c1-18-26-23(29-2)6-4-7-24(26)37-27(18)28(33)30-21-13-9-19(10-14-21)20-11-15-22(16-12-20)31(38(34)35)17-5-8-25(32)36-3/h4,6-7,9-16,29H,5,8,17H2,1-3H3,(H,30,33)(H,34,35)/p-1.
What are the key properties of 2-[[4-[4-[(4-methoxy-4-oxobutyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-4-(methylamino)-1-benzofuran?
2-[[4-[4-[(4-methoxy-4-oxobutyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-4-(methylamino)-1-benzofuran has a molecular weight of 534.61 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(4-methoxy-4-oxobutyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-4-(methylamino)-1-benzofuran is sourced from PubChem (CID 91126206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).