(1S,5S,6R)-3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C14H17FN2O4S — CID 98779698

IUPAC(1S,5S,6R)-3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H]1O2
InChIInChI=1S/C14H17FN2O4S/c1-16-14(18)12-6-10-7-17(8-13(12)21-10)22(19,20)11-4-2-3-9(15)5-11/h2-5,10,12-13H,6-8H2,1H3,(H,16,18)/t10-,12+,13+/m0/s1
InChIKeyDLPPFNFYEFOXBD-CYZMBNFOSA-N
MW328.37 g/mol
LogP0.35
Rot. Bonds3

About (1S,5S,6R)-3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5S,6R)-3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 98779698) has the molecular formula C14H17FN2O4S and a molecular weight of 328.37 g/mol. Its IUPAC name is (1S,5S,6R)-3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5S,6R)-3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID98779698
Molecular FormulaC14H17FN2O4S
Molecular Weight328.37 g/mol
Exact Mass328.09
IUPAC Name(1S,5S,6R)-3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H]1O2
InChIInChI=1S/C14H17FN2O4S/c1-16-14(18)12-6-10-7-17(8-13(12)21-10)22(19,20)11-4-2-3-9(15)5-11/h2-5,10,12-13H,6-8H2,1H3,(H,16,18)/t10-,12+,13+/m0/s1
InChIKeyDLPPFNFYEFOXBD-CYZMBNFOSA-N
XLogP0.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5S,6R)-3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 98779698) is (1S,5S,6R)-3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5S,6R)-3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5S,6R)-3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CNC(=O)[C@@H]1C[C@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H]1O2.
What is the InChIKey of (1S,5S,6R)-3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is DLPPFNFYEFOXBD-CYZMBNFOSA-N. The full InChI is InChI=1S/C14H17FN2O4S/c1-16-14(18)12-6-10-7-17(8-13(12)21-10)22(19,20)11-4-2-3-9(15)5-11/h2-5,10,12-13H,6-8H2,1H3,(H,16,18)/t10-,12+,13+/m0/s1.
What are the key properties of (1S,5S,6R)-3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5S,6R)-3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 98779698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).