About 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide
3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 123802354) has the molecular formula C25H22N7O2S+
and a molecular weight of 484.57 g/mol. Its IUPAC name is 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide.
Molecular Properties
| Compound Name | 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide |
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| PubChem CID | 123802354 |
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| Molecular Formula | C25H22N7O2S+ |
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| Molecular Weight | 484.57 g/mol |
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| Exact Mass | 484.16 |
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| IUPAC Name | 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide |
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| SMILES | CN(c1ccccc1)S(=O)(=O)c1cccc(C(CC#N)[n+]2cc(-c3ncnc4[nH]ccc34)c[nH]2)c1 |
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| InChI | InChI=1S/C25H21N7O2S/c1-31(20-7-3-2-4-8-20)35(33,34)21-9-5-6-18(14-21)23(10-12-26)32-16-19(15-30-32)24-22-11-13-27-25(22)29-17-28-24/h2-9,11,13-17,23H,10H2,1H3,(H,27,28,29)/p+1 |
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| InChIKey | LCTUMMPVIRYFSN-UHFFFAOYSA-O |
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| XLogP | 3.57 |
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| TPSA | 122.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 484.57 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide (CID 123802354) is 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide is CN(c1ccccc1)S(=O)(=O)c1cccc(C(CC#N)[n+]2cc(-c3ncnc4[nH]ccc34)c[nH]2)c1.
What is the InChIKey of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is LCTUMMPVIRYFSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21N7O2S/c1-31(20-7-3-2-4-8-20)35(33,34)21-9-5-6-18(14-21)23(10-12-26)32-16-19(15-30-32)24-22-11-13-27-25(22)29-17-28-24/h2-9,11,13-17,23H,10H2,1H3,(H,27,28,29)/p+1.
What are the key properties of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide?
3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 484.57 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 123802354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).