5-fluoro-6-(4-methoxy-3,3-dimethylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one

C15H19FN2O5S — CID 136548113

IUPAC5-fluoro-6-(4-methoxy-3,3-dimethylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCOC1CCN(S(=O)(=O)c2cc3oc(=O)[nH]c3cc2F)CC1(C)C
InChIInChI=1S/C15H19FN2O5S/c1-15(2)8-18(5-4-13(15)22-3)24(20,21)12-7-11-10(6-9(12)16)17-14(19)23-11/h6-7,13H,4-5,8H2,1-3H3,(H,17,19)
InChIKeyLDMYWJVVLXYMLW-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.70
Rot. Bonds3

About 5-fluoro-6-(4-methoxy-3,3-dimethylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one

5-fluoro-6-(4-methoxy-3,3-dimethylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 136548113) has the molecular formula C15H19FN2O5S and a molecular weight of 358.39 g/mol. Its IUPAC name is 5-fluoro-6-(4-methoxy-3,3-dimethylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-fluoro-6-(4-methoxy-3,3-dimethylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID136548113
Molecular FormulaC15H19FN2O5S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC Name5-fluoro-6-(4-methoxy-3,3-dimethylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCOC1CCN(S(=O)(=O)c2cc3oc(=O)[nH]c3cc2F)CC1(C)C
InChIInChI=1S/C15H19FN2O5S/c1-15(2)8-18(5-4-13(15)22-3)24(20,21)12-7-11-10(6-9(12)16)17-14(19)23-11/h6-7,13H,4-5,8H2,1-3H3,(H,17,19)
InChIKeyLDMYWJVVLXYMLW-UHFFFAOYSA-N
XLogP1.70
TPSA92.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(4-methoxy-3,3-dimethylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-fluoro-6-(4-methoxy-3,3-dimethylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one (CID 136548113) is 5-fluoro-6-(4-methoxy-3,3-dimethylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-fluoro-6-(4-methoxy-3,3-dimethylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-fluoro-6-(4-methoxy-3,3-dimethylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one is COC1CCN(S(=O)(=O)c2cc3oc(=O)[nH]c3cc2F)CC1(C)C.
What is the InChIKey of 5-fluoro-6-(4-methoxy-3,3-dimethylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is LDMYWJVVLXYMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O5S/c1-15(2)8-18(5-4-13(15)22-3)24(20,21)12-7-11-10(6-9(12)16)17-14(19)23-11/h6-7,13H,4-5,8H2,1-3H3,(H,17,19).
What are the key properties of 5-fluoro-6-(4-methoxy-3,3-dimethylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
5-fluoro-6-(4-methoxy-3,3-dimethylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 358.39 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(4-methoxy-3,3-dimethylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 136548113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).