methyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate

C14H14F3NO4S — CID 136561862

IUPACmethyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC3CC32)c(F)c(F)c1F
InChIInChI=1S/C14H14F3NO4S/c1-22-14(19)8-6-10(12(16)13(17)11(8)15)23(20,21)18-4-2-3-7-5-9(7)18/h6-7,9H,2-5H2,1H3
InChIKeyYWAPLZVKHRNCHT-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.06
Rot. Bonds3

About methyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate

methyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate (PubChem CID 136561862) has the molecular formula C14H14F3NO4S and a molecular weight of 349.33 g/mol. Its IUPAC name is methyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate
PubChem CID136561862
Molecular FormulaC14H14F3NO4S
Molecular Weight349.33 g/mol
Exact Mass349.06
IUPAC Namemethyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC3CC32)c(F)c(F)c1F
InChIInChI=1S/C14H14F3NO4S/c1-22-14(19)8-6-10(12(16)13(17)11(8)15)23(20,21)18-4-2-3-7-5-9(7)18/h6-7,9H,2-5H2,1H3
InChIKeyYWAPLZVKHRNCHT-UHFFFAOYSA-N
XLogP2.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate?
The IUPAC name of methyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate (CID 136561862) is methyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate.
What is the SMILES notation for methyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate?
The canonical SMILES for methyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate is COC(=O)c1cc(S(=O)(=O)N2CCCC3CC32)c(F)c(F)c1F.
What is the InChIKey of methyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate?
The InChIKey is YWAPLZVKHRNCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4S/c1-22-14(19)8-6-10(12(16)13(17)11(8)15)23(20,21)18-4-2-3-7-5-9(7)18/h6-7,9H,2-5H2,1H3.
What are the key properties of methyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate?
methyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate has a molecular weight of 349.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate is sourced from PubChem (CID 136561862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).