About N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide
N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide (PubChem CID 2119169) has the molecular formula C26H25N3O6S
and a molecular weight of 507.57 g/mol. Its IUPAC name is N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide.
Molecular Properties
| Compound Name | N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide |
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| PubChem CID | 2119169 |
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| Molecular Formula | C26H25N3O6S |
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| Molecular Weight | 507.57 g/mol |
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| Exact Mass | 507.15 |
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| IUPAC Name | N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide |
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| SMILES | Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNC(=O)C[C@@H]3OC(=O)c4ccccc43)cc2)cc1 |
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| InChI | InChI=1S/C26H25N3O6S/c1-17-7-13-20(14-8-17)36(33,34)29(2)16-18-9-11-19(12-10-18)25(31)28-27-24(30)15-23-21-5-3-4-6-22(21)26(32)35-23/h3-14,23H,15-16H2,1-2H3,(H,27,30)(H,28,31)/t23-/m0/s1 |
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| InChIKey | KMVJARSWVZNHDE-QHCPKHFHSA-N |
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| XLogP | 2.88 |
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| TPSA | 121.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.57 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide (CID 2119169) is N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNC(=O)C[C@@H]3OC(=O)c4ccccc43)cc2)cc1.
What is the InChIKey of N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is KMVJARSWVZNHDE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-17-7-13-20(14-8-17)36(33,34)29(2)16-18-9-11-19(12-10-18)25(31)28-27-24(30)15-23-21-5-3-4-6-22(21)26(32)35-23/h3-14,23H,15-16H2,1-2H3,(H,27,30)(H,28,31)/t23-/m0/s1.
What are the key properties of N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide?
N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 507.57 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 2119169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).