About ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)anilino]acetate
ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)anilino]acetate (PubChem CID 136610626) has the molecular formula C26H30N4O7S2
and a molecular weight of 574.68 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)anilino]acetate.
Molecular Properties
| Compound Name | ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)anilino]acetate |
|---|
| PubChem CID | 136610626 |
|---|
| Molecular Formula | C26H30N4O7S2 |
|---|
| Molecular Weight | 574.68 g/mol |
|---|
| Exact Mass | 574.16 |
|---|
| IUPAC Name | ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)anilino]acetate |
|---|
| SMILES | [H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(-c3ccccc3S(C)(=O)=O)cc2NCC(=O)OCC)c1 |
|---|
| InChI | InChI=1S/C26H30N4O7S2/c1-3-37-25(32)16-29-21-14-18(20-6-4-5-7-23(20)38(2,33)34)9-8-17(21)12-13-30-39(35,36)24-15-19(26(27)28)10-11-22(24)31/h4-11,14-15,29-31H,3,12-13,16H2,1-2H3,(H3,27,28) |
|---|
| InChIKey | YXIWNLHPWVNPIE-UHFFFAOYSA-N |
|---|
| XLogP | 2.24 |
|---|
| TPSA | 188.74 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 574.68 |
| LogP ≤ 5 | 2.24 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)anilino]acetate 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 ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)anilino]acetate?
The IUPAC name of ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)anilino]acetate (CID 136610626) is ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)anilino]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)anilino]acetate is [H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(-c3ccccc3S(C)(=O)=O)cc2NCC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)anilino]acetate?
The InChIKey is YXIWNLHPWVNPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O7S2/c1-3-37-25(32)16-29-21-14-18(20-6-4-5-7-23(20)38(2,33)34)9-8-17(21)12-13-30-39(35,36)24-15-19(26(27)28)10-11-22(24)31/h4-11,14-15,29-31H,3,12-13,16H2,1-2H3,(H3,27,28).
What are the key properties of ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)anilino]acetate?
ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)anilino]acetate has a molecular weight of 574.68 g/mol, XLogP of 2.24, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)anilino]acetate is sourced from PubChem (CID 136610626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).