About (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
(E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide (PubChem CID 134148588) has the molecular formula C31H35N7O4S
and a molecular weight of 601.73 g/mol. Its IUPAC name is (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide |
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| PubChem CID | 134148588 |
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| Molecular Formula | C31H35N7O4S |
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| Molecular Weight | 601.73 g/mol |
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| Exact Mass | 601.25 |
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| IUPAC Name | (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide |
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| SMILES | CCOc1cc2ncnc(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1 |
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| InChI | InChI=1S/C31H35N7O4S/c1-3-42-29-21-27-26(20-28(29)35-30(39)10-7-15-38-18-16-37(2)17-19-38)31(33-22-32-27)34-23-11-13-24(14-12-23)36-43(40,41)25-8-5-4-6-9-25/h4-14,20-22,36H,3,15-19H2,1-2H3,(H,35,39)(H,32,33,34)/b10-7+ |
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| InChIKey | PQMINPFSUDRKEW-JXMROGBWSA-N |
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| XLogP | 4.32 |
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| TPSA | 128.79 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 601.73 |
| LogP ≤ 5 | 4.32 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide (CID 134148588) is (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide is CCOc1cc2ncnc(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1.
What is the InChIKey of (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The InChIKey is PQMINPFSUDRKEW-JXMROGBWSA-N. The full InChI is InChI=1S/C31H35N7O4S/c1-3-42-29-21-27-26(20-28(29)35-30(39)10-7-15-38-18-16-37(2)17-19-38)31(33-22-32-27)34-23-11-13-24(14-12-23)36-43(40,41)25-8-5-4-6-9-25/h4-14,20-22,36H,3,15-19H2,1-2H3,(H,35,39)(H,32,33,34)/b10-7+.
What are the key properties of (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
(E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide has a molecular weight of 601.73 g/mol, XLogP of 4.32, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide is sourced from PubChem (CID 134148588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).