2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid

C16H20FNO4S — CID 166253772

IUPAC2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid
SMILESCCc1ccc(S(=O)(=O)N2C[C@@H]3CC[C@]3(CF)C2)cc1C(=O)O
InChIInChI=1S/C16H20FNO4S/c1-2-11-3-4-13(7-14(11)15(19)20)23(21,22)18-8-12-5-6-16(12,9-17)10-18/h3-4,7,12H,2,5-6,8-10H2,1H3,(H,19,20)/t12-,16-/m0/s1
InChIKeyCCNSBTAKEPHNKL-LRDDRELGSA-N
MW341.40 g/mol
LogP2.32
Rot. Bonds5

About 2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid

2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid (PubChem CID 166253772) has the molecular formula C16H20FNO4S and a molecular weight of 341.40 g/mol. Its IUPAC name is 2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid
PubChem CID166253772
Molecular FormulaC16H20FNO4S
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC Name2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid
SMILESCCc1ccc(S(=O)(=O)N2C[C@@H]3CC[C@]3(CF)C2)cc1C(=O)O
InChIInChI=1S/C16H20FNO4S/c1-2-11-3-4-13(7-14(11)15(19)20)23(21,22)18-8-12-5-6-16(12,9-17)10-18/h3-4,7,12H,2,5-6,8-10H2,1H3,(H,19,20)/t12-,16-/m0/s1
InChIKeyCCNSBTAKEPHNKL-LRDDRELGSA-N
XLogP2.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid?
The IUPAC name of 2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid (CID 166253772) is 2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid.
What is the SMILES notation for 2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid?
The canonical SMILES for 2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid is CCc1ccc(S(=O)(=O)N2C[C@@H]3CC[C@]3(CF)C2)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid?
The InChIKey is CCNSBTAKEPHNKL-LRDDRELGSA-N. The full InChI is InChI=1S/C16H20FNO4S/c1-2-11-3-4-13(7-14(11)15(19)20)23(21,22)18-8-12-5-6-16(12,9-17)10-18/h3-4,7,12H,2,5-6,8-10H2,1H3,(H,19,20)/t12-,16-/m0/s1.
What are the key properties of 2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid?
2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid has a molecular weight of 341.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 166253772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).