3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide

C17H23FN2O5S — CID 133117114

IUPAC3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide
SMILESCCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1cc(S(N)(=O)=O)ccc1F)CC2
InChIInChI=1S/C17H23FN2O5S/c1-2-25-15-10-14(21)17(15)5-7-20(8-6-17)16(22)12-9-11(26(19,23)24)3-4-13(12)18/h3-4,9,14-15,21H,2,5-8,10H2,1H3,(H2,19,23,24)/t14-,15+/m0/s1
InChIKeyOCSNTQKLFWNNPA-LSDHHAIUSA-N
MW386.45 g/mol
LogP0.87
Rot. Bonds4

About 3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide

3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide (PubChem CID 133117114) has the molecular formula C17H23FN2O5S and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide
PubChem CID133117114
Molecular FormulaC17H23FN2O5S
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Name3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide
SMILESCCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1cc(S(N)(=O)=O)ccc1F)CC2
InChIInChI=1S/C17H23FN2O5S/c1-2-25-15-10-14(21)17(15)5-7-20(8-6-17)16(22)12-9-11(26(19,23)24)3-4-13(12)18/h3-4,9,14-15,21H,2,5-8,10H2,1H3,(H2,19,23,24)/t14-,15+/m0/s1
InChIKeyOCSNTQKLFWNNPA-LSDHHAIUSA-N
XLogP0.87
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-2-hydroxyphenyl)methanone
CID 124623467
(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-(3-fluorophenyl)methanone
CID 111456864
(3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 124627681
(3-chloro-2-methylphenyl)-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 124627683
(3-chlorophenyl)-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methanone
CID 111456862
4-fluoro-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 65388554
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
CID 154896563
[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97216206
3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
CID 133123141
[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(3-ethylthiophen-2-yl)methanone
CID 97216060
(5-chlorothiophen-2-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 97216107
(1S,3S)-N-(3,5-difluorophenyl)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carboxamide
CID 97100791

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide (CID 133117114) is 3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide is CCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1cc(S(N)(=O)=O)ccc1F)CC2.
What is the InChIKey of 3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide?
The InChIKey is OCSNTQKLFWNNPA-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23FN2O5S/c1-2-25-15-10-14(21)17(15)5-7-20(8-6-17)16(22)12-9-11(26(19,23)24)3-4-13(12)18/h3-4,9,14-15,21H,2,5-8,10H2,1H3,(H2,19,23,24)/t14-,15+/m0/s1.
What are the key properties of 3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide?
3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide has a molecular weight of 386.45 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 133117114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).