About 4-[4-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzenesulfonamide
4-[4-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzenesulfonamide (PubChem CID 162663867) has the molecular formula C20H18ClN7O2S2
and a molecular weight of 488.00 g/mol. Its IUPAC name is 4-[4-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[4-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzenesulfonamide |
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| PubChem CID | 162663867 |
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| Molecular Formula | C20H18ClN7O2S2 |
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| Molecular Weight | 488.00 g/mol |
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| Exact Mass | 487.07 |
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| IUPAC Name | 4-[4-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzenesulfonamide |
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| SMILES | C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C |
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| InChI | InChI=1S/C20H18ClN7O2S2/c1-12(24-26-20-23-18(11-31-20)14-3-5-15(21)6-4-14)19-13(2)28(27-25-19)16-7-9-17(10-8-16)32(22,29)30/h3-11H,1-2H3,(H,23,26)(H2,22,29,30)/b24-12+ |
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| InChIKey | FQHFSRHRIAXUPP-WYMPLXKRSA-N |
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| XLogP | 3.84 |
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| TPSA | 128.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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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 | 488.00 |
| LogP ≤ 5 | 3.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzenesulfonamide (CID 162663867) is 4-[4-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzenesulfonamide is C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of 4-[4-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzenesulfonamide?
The InChIKey is FQHFSRHRIAXUPP-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H18ClN7O2S2/c1-12(24-26-20-23-18(11-31-20)14-3-5-15(21)6-4-14)19-13(2)28(27-25-19)16-7-9-17(10-8-16)32(22,29)30/h3-11H,1-2H3,(H,23,26)(H2,22,29,30)/b24-12+.
What are the key properties of 4-[4-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzenesulfonamide?
4-[4-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzenesulfonamide has a molecular weight of 488.00 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 162663867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).