About 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid
2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid (PubChem CID 90853158) has the molecular formula C24H16F2N4O6S
and a molecular weight of 526.48 g/mol. Its IUPAC name is 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid.
Molecular Properties
| Compound Name | 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid |
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| PubChem CID | 90853158 |
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| Molecular Formula | C24H16F2N4O6S |
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| Molecular Weight | 526.48 g/mol |
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| Exact Mass | 526.08 |
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| IUPAC Name | 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid |
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| SMILES | NC(=NS(=O)(=O)c1cccc(C(=O)C(C(=O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)c1)C(=O)O |
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| InChI | InChI=1S/C24H16F2N4O6S/c25-14-8-13(9-15(26)11-14)21(32)19(23-28-17-6-1-2-7-18(17)29-23)20(31)12-4-3-5-16(10-12)37(35,36)30-22(27)24(33)34/h1-11,19H,(H2,27,30)(H,28,29)(H,33,34) |
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| InChIKey | OZQZXPIPFMYPDE-UHFFFAOYSA-N |
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| XLogP | 2.82 |
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| TPSA | 172.64 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.48 |
| LogP ≤ 5 | 2.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid?
The IUPAC name of 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid (CID 90853158) is 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid.
What is the SMILES notation for 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid?
The canonical SMILES for 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid is NC(=NS(=O)(=O)c1cccc(C(=O)C(C(=O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)c1)C(=O)O.
What is the InChIKey of 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid?
The InChIKey is OZQZXPIPFMYPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4O6S/c25-14-8-13(9-15(26)11-14)21(32)19(23-28-17-6-1-2-7-18(17)29-23)20(31)12-4-3-5-16(10-12)37(35,36)30-22(27)24(33)34/h1-11,19H,(H2,27,30)(H,28,29)(H,33,34).
What are the key properties of 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid?
2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid has a molecular weight of 526.48 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid is sourced from PubChem (CID 90853158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).