About ethyl 3-[[[[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]amino]-ethoxycarbonylamino]sulfanyl-propan-2-ylamino]propanoate
ethyl 3-[[[[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]amino]-ethoxycarbonylamino]sulfanyl-propan-2-ylamino]propanoate (PubChem CID 54152133) has the molecular formula C25H29ClF3N3O7S2
and a molecular weight of 640.10 g/mol. Its IUPAC name is ethyl 3-[[[[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]amino]-ethoxycarbonylamino]sulfanyl-propan-2-ylamino]propanoate.
Molecular Properties
| Compound Name | ethyl 3-[[[[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]amino]-ethoxycarbonylamino]sulfanyl-propan-2-ylamino]propanoate |
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| PubChem CID | 54152133 |
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| Molecular Formula | C25H29ClF3N3O7S2 |
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| Molecular Weight | 640.10 g/mol |
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| Exact Mass | 639.11 |
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| IUPAC Name | ethyl 3-[[[[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]amino]-ethoxycarbonylamino]sulfanyl-propan-2-ylamino]propanoate |
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| SMILES | CCOC(=O)CCN(SN(N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)OCC)C(C)C |
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| InChI | InChI=1S/C25H29ClF3N3O7S2/c1-5-37-22(33)15-16-31(17(3)4)40-32(24(34)38-6-2)30-23(18-7-11-20(26)12-8-18)19-9-13-21(14-10-19)39-41(35,36)25(27,28)29/h7-14,17H,5-6,15-16H2,1-4H3 |
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| InChIKey | OIMBJMAVYXZPGJ-UHFFFAOYSA-N |
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| XLogP | 6.01 |
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| TPSA | 114.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 640.10 |
| LogP ≤ 5 | 6.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[[[[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]amino]-ethoxycarbonylamino]sulfanyl-propan-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[[[[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]amino]-ethoxycarbonylamino]sulfanyl-propan-2-ylamino]propanoate (CID 54152133) is ethyl 3-[[[[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]amino]-ethoxycarbonylamino]sulfanyl-propan-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[[[[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]amino]-ethoxycarbonylamino]sulfanyl-propan-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[[[[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]amino]-ethoxycarbonylamino]sulfanyl-propan-2-ylamino]propanoate is CCOC(=O)CCN(SN(N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-[[[[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]amino]-ethoxycarbonylamino]sulfanyl-propan-2-ylamino]propanoate?
The InChIKey is OIMBJMAVYXZPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N3O7S2/c1-5-37-22(33)15-16-31(17(3)4)40-32(24(34)38-6-2)30-23(18-7-11-20(26)12-8-18)19-9-13-21(14-10-19)39-41(35,36)25(27,28)29/h7-14,17H,5-6,15-16H2,1-4H3.
What are the key properties of ethyl 3-[[[[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]amino]-ethoxycarbonylamino]sulfanyl-propan-2-ylamino]propanoate?
ethyl 3-[[[[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]amino]-ethoxycarbonylamino]sulfanyl-propan-2-ylamino]propanoate has a molecular weight of 640.10 g/mol, XLogP of 6.01, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[[[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]amino]-ethoxycarbonylamino]sulfanyl-propan-2-ylamino]propanoate is sourced from PubChem (CID 54152133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).