About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzenesulfonamide
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzenesulfonamide (PubChem CID 12017001) has the molecular formula C30H28N4O4S
and a molecular weight of 540.65 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzenesulfonamide |
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| PubChem CID | 12017001 |
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| Molecular Formula | C30H28N4O4S |
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| Molecular Weight | 540.65 g/mol |
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| Exact Mass | 540.18 |
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| IUPAC Name | N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzenesulfonamide |
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| SMILES | O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(-c3ccccc3)o2)cc1 |
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| InChI | InChI=1S/C30H28N4O4S/c35-28(25-7-4-17-31-19-25)20-32-18-16-22-8-12-26(13-9-22)34-39(36,37)27-14-10-23(11-15-27)29-21-33-30(38-29)24-5-2-1-3-6-24/h1-15,17,19,21,28,32,34-35H,16,18,20H2/t28-/m0/s1 |
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| InChIKey | AOUHAYHMZPANLU-NDEPHWFRSA-N |
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| XLogP | 5.07 |
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| TPSA | 117.35 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.65 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzenesulfonamide (CID 12017001) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(-c3ccccc3)o2)cc1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzenesulfonamide?
The InChIKey is AOUHAYHMZPANLU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H28N4O4S/c35-28(25-7-4-17-31-19-25)20-32-18-16-22-8-12-26(13-9-22)34-39(36,37)27-14-10-23(11-15-27)29-21-33-30(38-29)24-5-2-1-3-6-24/h1-15,17,19,21,28,32,34-35H,16,18,20H2/t28-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzenesulfonamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzenesulfonamide has a molecular weight of 540.65 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 12017001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).