About 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide
3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide (PubChem CID 57401407) has the molecular formula C15H19ClN8O3S
and a molecular weight of 426.89 g/mol. Its IUPAC name is 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide.
Molecular Properties
| Compound Name | 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide |
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| PubChem CID | 57401407 |
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| Molecular Formula | C15H19ClN8O3S |
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| Molecular Weight | 426.89 g/mol |
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| Exact Mass | 426.10 |
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| IUPAC Name | 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide |
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| SMILES | Cc1ccc(S(=O)(=O)NCCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1 |
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| InChI | InChI=1S/C15H19ClN8O3S/c1-8-2-4-9(5-3-8)28(26,27)21-7-6-20-13-11(16)22-10(12(17)23-13)14(25)24-15(18)19/h2-5,21H,6-7H2,1H3,(H3,17,20,23)(H4,18,19,24,25) |
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| InChIKey | UOJIYTJTNQQGOK-UHFFFAOYSA-N |
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| XLogP | -0.18 |
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| TPSA | 191.47 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 28 |
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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 | 426.89 |
| LogP ≤ 5 | -0.18 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide (CID 57401407) is 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide is Cc1ccc(S(=O)(=O)NCCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1.
What is the InChIKey of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide?
The InChIKey is UOJIYTJTNQQGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN8O3S/c1-8-2-4-9(5-3-8)28(26,27)21-7-6-20-13-11(16)22-10(12(17)23-13)14(25)24-15(18)19/h2-5,21H,6-7H2,1H3,(H3,17,20,23)(H4,18,19,24,25).
What are the key properties of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide?
3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide has a molecular weight of 426.89 g/mol, XLogP of -0.18, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide is sourced from PubChem (CID 57401407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).