About N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide
N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide (PubChem CID 138681335) has the molecular formula C28H35FN4O7S2
and a molecular weight of 622.74 g/mol. Its IUPAC name is N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide.
Molecular Properties
| Compound Name | N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide |
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| PubChem CID | 138681335 |
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| Molecular Formula | C28H35FN4O7S2 |
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| Molecular Weight | 622.74 g/mol |
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| Exact Mass | 622.19 |
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| IUPAC Name | N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide |
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| SMILES | O=S(=O)(NCCF)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ncccc5c4)CC3)C2)c1 |
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| InChI | InChI=1S/C28H35FN4O7S2/c29-10-12-32-41(35,36)25-5-1-4-24(16-25)39-20-23(34)18-31-22-17-28(40-19-22)8-13-33(14-9-28)42(37,38)26-6-7-27-21(15-26)3-2-11-30-27/h1-7,11,15-16,22-23,31-32,34H,8-10,12-14,17-20H2 |
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| InChIKey | DPICJLYOAKXIHB-UHFFFAOYSA-N |
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| XLogP | 1.82 |
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| TPSA | 147.16 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 622.74 |
| LogP ≤ 5 | 1.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide?
The IUPAC name of N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide (CID 138681335) is N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide.
What is the SMILES notation for N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide?
The canonical SMILES for N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide is O=S(=O)(NCCF)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ncccc5c4)CC3)C2)c1.
What is the InChIKey of N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide?
The InChIKey is DPICJLYOAKXIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O7S2/c29-10-12-32-41(35,36)25-5-1-4-24(16-25)39-20-23(34)18-31-22-17-28(40-19-22)8-13-33(14-9-28)42(37,38)26-6-7-27-21(15-26)3-2-11-30-27/h1-7,11,15-16,22-23,31-32,34H,8-10,12-14,17-20H2.
What are the key properties of N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide?
N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide has a molecular weight of 622.74 g/mol, XLogP of 1.82, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide is sourced from PubChem (CID 138681335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).