About 1-[4-[[5-bromo-1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea
1-[4-[[5-bromo-1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155527703) has the molecular formula C29H21BrN6O4S
and a molecular weight of 629.50 g/mol. Its IUPAC name is 1-[4-[[5-bromo-1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea.
Molecular Properties
| Compound Name | 1-[4-[[5-bromo-1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea |
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| PubChem CID | 155527703 |
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| Molecular Formula | C29H21BrN6O4S |
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| Molecular Weight | 629.50 g/mol |
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| Exact Mass | 628.05 |
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| IUPAC Name | 1-[4-[[5-bromo-1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea |
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| SMILES | N#Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3cc(Br)ccc32)cc1 |
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| InChI | InChI=1S/C29H21BrN6O4S/c30-20-5-14-26-25(15-20)27(28(37)36(26)17-19-3-1-18(16-31)2-4-19)33-21-6-8-22(9-7-21)34-29(38)35-23-10-12-24(13-11-23)41(32,39)40/h1-15H,17H2,(H2,32,39,40)(H2,34,35,38)/b33-27- |
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| InChIKey | PBDWUQOMAXUFTJ-KGGMANCPSA-N |
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| XLogP | 5.28 |
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| TPSA | 157.75 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 629.50 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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-bromo-1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-[[5-bromo-1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea (CID 155527703) is 1-[4-[[5-bromo-1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-[[5-bromo-1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-[[5-bromo-1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea is N#Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3cc(Br)ccc32)cc1.
What is the InChIKey of 1-[4-[[5-bromo-1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is PBDWUQOMAXUFTJ-KGGMANCPSA-N. The full InChI is InChI=1S/C29H21BrN6O4S/c30-20-5-14-26-25(15-20)27(28(37)36(26)17-19-3-1-18(16-31)2-4-19)33-21-6-8-22(9-7-21)34-29(38)35-23-10-12-24(13-11-23)41(32,39)40/h1-15H,17H2,(H2,32,39,40)(H2,34,35,38)/b33-27-.
What are the key properties of 1-[4-[[5-bromo-1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
1-[4-[[5-bromo-1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 629.50 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-bromo-1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155527703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).