About 2-(4-chloro-N-[4-(2-morpholin-4-ylethylamino)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
2-(4-chloro-N-[4-(2-morpholin-4-ylethylamino)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide (PubChem CID 135508167) has the molecular formula C28H29ClN6O5S
and a molecular weight of 597.10 g/mol. Its IUPAC name is 2-(4-chloro-N-[4-(2-morpholin-4-ylethylamino)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide.
Molecular Properties
| Compound Name | 2-(4-chloro-N-[4-(2-morpholin-4-ylethylamino)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide |
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| PubChem CID | 135508167 |
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| Molecular Formula | C28H29ClN6O5S |
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| Molecular Weight | 597.10 g/mol |
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| Exact Mass | 596.16 |
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| IUPAC Name | 2-(4-chloro-N-[4-(2-morpholin-4-ylethylamino)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide |
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| SMILES | O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(NCCN2CCOCC2)cc1)/N=N/c1c(O)[nH]c2ccccc12 |
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| InChI | InChI=1S/C28H29ClN6O5S/c29-20-5-9-22(10-6-20)35(19-26(36)32-33-27-24-3-1-2-4-25(24)31-28(27)37)41(38,39)23-11-7-21(8-12-23)30-13-14-34-15-17-40-18-16-34/h1-12,30-31,37H,13-19H2/b33-32+ |
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| InChIKey | ARUMZXJLHNQOIR-ULIFNZDWSA-N |
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| XLogP | 4.78 |
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| TPSA | 139.69 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 597.10 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', '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-morpholin-4-ylethylamino)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?
The IUPAC name of 2-(4-chloro-N-[4-(2-morpholin-4-ylethylamino)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide (CID 135508167) is 2-(4-chloro-N-[4-(2-morpholin-4-ylethylamino)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide.
What is the SMILES notation for 2-(4-chloro-N-[4-(2-morpholin-4-ylethylamino)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?
The canonical SMILES for 2-(4-chloro-N-[4-(2-morpholin-4-ylethylamino)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide is O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(NCCN2CCOCC2)cc1)/N=N/c1c(O)[nH]c2ccccc12.
What is the InChIKey of 2-(4-chloro-N-[4-(2-morpholin-4-ylethylamino)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?
The InChIKey is ARUMZXJLHNQOIR-ULIFNZDWSA-N. The full InChI is InChI=1S/C28H29ClN6O5S/c29-20-5-9-22(10-6-20)35(19-26(36)32-33-27-24-3-1-2-4-25(24)31-28(27)37)41(38,39)23-11-7-21(8-12-23)30-13-14-34-15-17-40-18-16-34/h1-12,30-31,37H,13-19H2/b33-32+.
What are the key properties of 2-(4-chloro-N-[4-(2-morpholin-4-ylethylamino)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?
2-(4-chloro-N-[4-(2-morpholin-4-ylethylamino)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide has a molecular weight of 597.10 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-[4-(2-morpholin-4-ylethylamino)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide is sourced from PubChem (CID 135508167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).