About 2-(4-chloro-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
2-(4-chloro-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide (PubChem CID 135414531) has the molecular formula C27H27ClN4O7S
and a molecular weight of 587.05 g/mol. Its IUPAC name is 2-(4-chloro-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide.
Molecular Properties
| Compound Name | 2-(4-chloro-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide |
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| PubChem CID | 135414531 |
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| Molecular Formula | C27H27ClN4O7S |
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| Molecular Weight | 587.05 g/mol |
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| Exact Mass | 586.13 |
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| IUPAC Name | 2-(4-chloro-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide |
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| SMILES | COCCOCCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)c2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C27H27ClN4O7S/c1-37-14-15-38-16-17-39-21-10-12-22(13-11-21)40(35,36)32(20-8-6-19(28)7-9-20)18-25(33)30-31-26-23-4-2-3-5-24(23)29-27(26)34/h2-13,29,34H,14-18H2,1H3/b31-30+ |
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| InChIKey | VPBHSTRPWZSKJG-NVQSTNCTSA-N |
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| XLogP | 5.07 |
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| TPSA | 142.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.05 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-chloro-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?
The IUPAC name of 2-(4-chloro-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide (CID 135414531) is 2-(4-chloro-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide.
What is the SMILES notation for 2-(4-chloro-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?
The canonical SMILES for 2-(4-chloro-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide is COCCOCCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chloro-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?
The InChIKey is VPBHSTRPWZSKJG-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H27ClN4O7S/c1-37-14-15-38-16-17-39-21-10-12-22(13-11-21)40(35,36)32(20-8-6-19(28)7-9-20)18-25(33)30-31-26-23-4-2-3-5-24(23)29-27(26)34/h2-13,29,34H,14-18H2,1H3/b31-30+.
What are the key properties of 2-(4-chloro-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?
2-(4-chloro-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide has a molecular weight of 587.05 g/mol, XLogP of 5.07, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide is sourced from PubChem (CID 135414531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).