About 1-[4-[[5-chloro-1-[(3-fluorophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea
1-[4-[[5-chloro-1-[(3-fluorophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155553591) has the molecular formula C28H21ClFN5O4S
and a molecular weight of 578.03 g/mol. Its IUPAC name is 1-[4-[[5-chloro-1-[(3-fluorophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea.
Molecular Properties
| Compound Name | 1-[4-[[5-chloro-1-[(3-fluorophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea |
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| PubChem CID | 155553591 |
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| Molecular Formula | C28H21ClFN5O4S |
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| Molecular Weight | 578.03 g/mol |
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| Exact Mass | 577.10 |
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| IUPAC Name | 1-[4-[[5-chloro-1-[(3-fluorophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea |
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| SMILES | NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4cccc(F)c4)c4ccc(Cl)cc43)cc2)cc1 |
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| InChI | InChI=1S/C28H21ClFN5O4S/c29-18-4-13-25-24(15-18)26(27(36)35(25)16-17-2-1-3-19(30)14-17)32-20-5-7-21(8-6-20)33-28(37)34-22-9-11-23(12-10-22)40(31,38)39/h1-15H,16H2,(H2,31,38,39)(H2,33,34,37)/b32-26- |
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| InChIKey | YIAGJBQUZMZVAD-FSRJSHLRSA-N |
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| XLogP | 5.44 |
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| TPSA | 133.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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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 | 578.03 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[5-chloro-1-[(3-fluorophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-[[5-chloro-1-[(3-fluorophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea (CID 155553591) is 1-[4-[[5-chloro-1-[(3-fluorophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-[[5-chloro-1-[(3-fluorophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-[[5-chloro-1-[(3-fluorophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4cccc(F)c4)c4ccc(Cl)cc43)cc2)cc1.
What is the InChIKey of 1-[4-[[5-chloro-1-[(3-fluorophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is YIAGJBQUZMZVAD-FSRJSHLRSA-N. The full InChI is InChI=1S/C28H21ClFN5O4S/c29-18-4-13-25-24(15-18)26(27(36)35(25)16-17-2-1-3-19(30)14-17)32-20-5-7-21(8-6-20)33-28(37)34-22-9-11-23(12-10-22)40(31,38)39/h1-15H,16H2,(H2,31,38,39)(H2,33,34,37)/b32-26-.
What are the key properties of 1-[4-[[5-chloro-1-[(3-fluorophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
1-[4-[[5-chloro-1-[(3-fluorophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 578.03 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-1-[(3-fluorophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155553591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).