(1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol

C19H20F2N2O3S — CID 98137887

IUPAC(1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESO=S(=O)(c1cccc(F)c1)N1C[C@@H]2CCC[C@@H](C1)C2(O)c1cccnc1F
InChIInChI=1S/C19H20F2N2O3S/c20-15-6-2-7-16(10-15)27(25,26)23-11-13-4-1-5-14(12-23)19(13,24)17-8-3-9-22-18(17)21/h2-3,6-10,13-14,24H,1,4-5,11-12H2/t13-,14-/m0/s1
InChIKeyQDGMJJVVOBVCDB-KBPBESRZSA-N
MW394.44 g/mol
LogP2.67
Rot. Bonds3

About (1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol

(1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98137887) has the molecular formula C19H20F2N2O3S and a molecular weight of 394.44 g/mol. Its IUPAC name is (1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98137887
Molecular FormulaC19H20F2N2O3S
Molecular Weight394.44 g/mol
Exact Mass394.12
IUPAC Name(1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESO=S(=O)(c1cccc(F)c1)N1C[C@@H]2CCC[C@@H](C1)C2(O)c1cccnc1F
InChIInChI=1S/C19H20F2N2O3S/c20-15-6-2-7-16(10-15)27(25,26)23-11-13-4-1-5-14(12-23)19(13,24)17-8-3-9-22-18(17)21/h2-3,6-10,13-14,24H,1,4-5,11-12H2/t13-,14-/m0/s1
InChIKeyQDGMJJVVOBVCDB-KBPBESRZSA-N
XLogP2.67
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(1R,5R)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98137889
(1R,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 51588786
(2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone
CID 98137879
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359
4-(3-fluorophenyl)sulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97468902
3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
1-(3-fluorophenyl)sulfonyl-4-(triazol-1-yl)piperidine
CID 121151444
N-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 47304951
1-(3-fluorophenyl)sulfonyl-2,5-dihydropyrrole
CID 3830927
3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 83290781
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048
1-(3-fluorophenyl)sulfonylpiperidine-3-sulfonamide
CID 61132900

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol (CID 98137887) is (1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol is O=S(=O)(c1cccc(F)c1)N1C[C@@H]2CCC[C@@H](C1)C2(O)c1cccnc1F.
What is the InChIKey of (1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is QDGMJJVVOBVCDB-KBPBESRZSA-N. The full InChI is InChI=1S/C19H20F2N2O3S/c20-15-6-2-7-16(10-15)27(25,26)23-11-13-4-1-5-14(12-23)19(13,24)17-8-3-9-22-18(17)21/h2-3,6-10,13-14,24H,1,4-5,11-12H2/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?
(1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 394.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98137887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).