2-[(3-fluorophenyl)methylsulfonyl]-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane

C15H20FNO4S — CID 71789662

IUPAC2-[(3-fluorophenyl)methylsulfonyl]-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
SMILESCC1(C)OCC2(CO1)CN(S(=O)(=O)Cc1cccc(F)c1)C2
InChIInChI=1S/C15H20FNO4S/c1-14(2)20-10-15(11-21-14)8-17(9-15)22(18,19)7-12-4-3-5-13(16)6-12/h3-6H,7-11H2,1-2H3
InChIKeyLWNZTVRRUMIEEY-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.74
Rot. Bonds3

About 2-[(3-fluorophenyl)methylsulfonyl]-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane

2-[(3-fluorophenyl)methylsulfonyl]-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane (PubChem CID 71789662) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfonyl]-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfonyl]-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
PubChem CID71789662
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name2-[(3-fluorophenyl)methylsulfonyl]-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
SMILESCC1(C)OCC2(CO1)CN(S(=O)(=O)Cc1cccc(F)c1)C2
InChIInChI=1S/C15H20FNO4S/c1-14(2)20-10-15(11-21-14)8-17(9-15)22(18,19)7-12-4-3-5-13(16)6-12/h3-6H,7-11H2,1-2H3
InChIKeyLWNZTVRRUMIEEY-UHFFFAOYSA-N
XLogP1.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfonyl]-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfonyl]-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane (CID 71789662) is 2-[(3-fluorophenyl)methylsulfonyl]-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfonyl]-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfonyl]-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane is CC1(C)OCC2(CO1)CN(S(=O)(=O)Cc1cccc(F)c1)C2.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfonyl]-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The InChIKey is LWNZTVRRUMIEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-14(2)20-10-15(11-21-14)8-17(9-15)22(18,19)7-12-4-3-5-13(16)6-12/h3-6H,7-11H2,1-2H3.
What are the key properties of 2-[(3-fluorophenyl)methylsulfonyl]-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane?
2-[(3-fluorophenyl)methylsulfonyl]-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane has a molecular weight of 329.39 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfonyl]-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane is sourced from PubChem (CID 71789662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).