(1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane

C17H17FN2O3S — CID 98780309

IUPAC(1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane
SMILESO=S(=O)(c1ccc(F)cc1)N1C[C@H]2CC[C@H]1[C@H]2Oc1cccnc1
InChIInChI=1S/C17H17FN2O3S/c18-13-4-6-15(7-5-13)24(21,22)20-11-12-3-8-16(20)17(12)23-14-2-1-9-19-10-14/h1-2,4-7,9-10,12,16-17H,3,8,11H2/t12-,16+,17+/m1/s1
InChIKeyWKXJOEOZQJZYIC-DQYPLSBCSA-N
MW348.40 g/mol
LogP2.45
Rot. Bonds4

About (1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane

(1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane (PubChem CID 98780309) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is (1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane
PubChem CID98780309
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name(1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane
SMILESO=S(=O)(c1ccc(F)cc1)N1C[C@H]2CC[C@H]1[C@H]2Oc1cccnc1
InChIInChI=1S/C17H17FN2O3S/c18-13-4-6-15(7-5-13)24(21,22)20-11-12-3-8-16(20)17(12)23-14-2-1-9-19-10-14/h1-2,4-7,9-10,12,16-17H,3,8,11H2/t12-,16+,17+/m1/s1
InChIKeyWKXJOEOZQJZYIC-DQYPLSBCSA-N
XLogP2.45
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane (CID 98780309) is (1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane is O=S(=O)(c1ccc(F)cc1)N1C[C@H]2CC[C@H]1[C@H]2Oc1cccnc1.
What is the InChIKey of (1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane?
The InChIKey is WKXJOEOZQJZYIC-DQYPLSBCSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c18-13-4-6-15(7-5-13)24(21,22)20-11-12-3-8-16(20)17(12)23-14-2-1-9-19-10-14/h1-2,4-7,9-10,12,16-17H,3,8,11H2/t12-,16+,17+/m1/s1.
What are the key properties of (1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane?
(1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane has a molecular weight of 348.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 98780309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).