About (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(2-chlorophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide
(NE)-N-[1-[(2S,3R)-2-benzoyl-3-(2-chlorophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide (PubChem CID 24777726) has the molecular formula C30H25ClN2O3S
and a molecular weight of 529.06 g/mol. Its IUPAC name is (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(2-chlorophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(2-chlorophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide |
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| PubChem CID | 24777726 |
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| Molecular Formula | C30H25ClN2O3S |
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| Molecular Weight | 529.06 g/mol |
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| Exact Mass | 528.13 |
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| IUPAC Name | (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(2-chlorophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide |
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| SMILES | Cc1ccc(S(=O)(=O)/N=C(\Cc2ccccc2)N2[C@H](C(=O)c3ccccc3)[C@H]2c2ccccc2Cl)cc1 |
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| InChI | InChI=1S/C30H25ClN2O3S/c1-21-16-18-24(19-17-21)37(35,36)32-27(20-22-10-4-2-5-11-22)33-28(25-14-8-9-15-26(25)31)29(33)30(34)23-12-6-3-7-13-23/h2-19,28-29H,20H2,1H3/b32-27+/t28-,29+,33?/m1/s1 |
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| InChIKey | DPGNLOSRKGMGSQ-WDIWOWINSA-N |
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| XLogP | 6.29 |
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| TPSA | 66.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.06 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(2-chlorophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(2-chlorophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide (CID 24777726) is (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(2-chlorophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(2-chlorophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(2-chlorophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C(\Cc2ccccc2)N2[C@H](C(=O)c3ccccc3)[C@H]2c2ccccc2Cl)cc1.
What is the InChIKey of (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(2-chlorophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide?
The InChIKey is DPGNLOSRKGMGSQ-WDIWOWINSA-N. The full InChI is InChI=1S/C30H25ClN2O3S/c1-21-16-18-24(19-17-21)37(35,36)32-27(20-22-10-4-2-5-11-22)33-28(25-14-8-9-15-26(25)31)29(33)30(34)23-12-6-3-7-13-23/h2-19,28-29H,20H2,1H3/b32-27+/t28-,29+,33?/m1/s1.
What are the key properties of (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(2-chlorophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide?
(NE)-N-[1-[(2S,3R)-2-benzoyl-3-(2-chlorophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide has a molecular weight of 529.06 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(2-chlorophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 24777726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).