N-[(3-fluorophenyl)methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide

C13H15FN2O3S — CID 122245313

IUPACN-[(3-fluorophenyl)methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide
SMILESO=C(NCc1cccc(F)c1)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C13H15FN2O3S/c14-10-3-1-2-9(4-10)6-15-13(17)16-7-12-5-11(16)8-20(12,18)19/h1-4,11-12H,5-8H2,(H,15,17)
InChIKeyLTDMIPYEBUZPHV-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.91
Rot. Bonds2

About N-[(3-fluorophenyl)methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide

N-[(3-fluorophenyl)methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide (PubChem CID 122245313) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide
PubChem CID122245313
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC NameN-[(3-fluorophenyl)methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide
SMILESO=C(NCc1cccc(F)c1)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C13H15FN2O3S/c14-10-3-1-2-9(4-10)6-15-13(17)16-7-12-5-11(16)8-20(12,18)19/h1-4,11-12H,5-8H2,(H,15,17)
InChIKeyLTDMIPYEBUZPHV-UHFFFAOYSA-N
XLogP0.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide (CID 122245313) is N-[(3-fluorophenyl)methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide is O=C(NCc1cccc(F)c1)N1CC2CC1CS2(=O)=O.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The InChIKey is LTDMIPYEBUZPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c14-10-3-1-2-9(4-10)6-15-13(17)16-7-12-5-11(16)8-20(12,18)19/h1-4,11-12H,5-8H2,(H,15,17).
What are the key properties of N-[(3-fluorophenyl)methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide?
N-[(3-fluorophenyl)methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide has a molecular weight of 298.34 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide is sourced from PubChem (CID 122245313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).