About N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide (PubChem CID 10142478) has the molecular formula C26H30N2O7S
and a molecular weight of 514.60 g/mol. Its IUPAC name is N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide |
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| PubChem CID | 10142478 |
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| Molecular Formula | C26H30N2O7S |
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| Molecular Weight | 514.60 g/mol |
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| Exact Mass | 514.18 |
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| IUPAC Name | N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide |
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| SMILES | COc1cc(C(Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc2c1OCO2 |
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| InChI | InChI=1S/C26H30N2O7S/c1-33-24-13-19(14-25-26(24)35-16-34-25)21(11-17-6-4-3-5-7-17)27-15-20(29)10-18-8-9-23(30)22(12-18)28-36(2,31)32/h3-9,12-14,20-21,27-30H,10-11,15-16H2,1-2H3/t20-,21?/m0/s1 |
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| InChIKey | QHGSAXQAVYFZTG-BGERDNNASA-N |
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| XLogP | 2.98 |
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| TPSA | 126.35 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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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 | 514.60 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'catechol', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide (CID 10142478) is N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide is COc1cc(C(Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc2c1OCO2.
What is the InChIKey of N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide?
The InChIKey is QHGSAXQAVYFZTG-BGERDNNASA-N. The full InChI is InChI=1S/C26H30N2O7S/c1-33-24-13-19(14-25-26(24)35-16-34-25)21(11-17-6-4-3-5-7-17)27-15-20(29)10-18-8-9-23(30)22(12-18)28-36(2,31)32/h3-9,12-14,20-21,27-30H,10-11,15-16H2,1-2H3/t20-,21?/m0/s1.
What are the key properties of N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide?
N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide has a molecular weight of 514.60 g/mol, XLogP of 2.98, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10142478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).