methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

C15H14F3NO4S — CID 2962130

IUPACmethyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)C2C=CC(C2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14F3NO4S/c1-23-13(20)14(15(16,17)18)10-7-8-11(9-10)19(14)24(21,22)12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3
InChIKeyYIXUIFBSFAJCOS-UHFFFAOYSA-N
MW361.34 g/mol
LogP2.11
Rot. Bonds3

About methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 2962130) has the molecular formula C15H14F3NO4S and a molecular weight of 361.34 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID2962130
Molecular FormulaC15H14F3NO4S
Molecular Weight361.34 g/mol
Exact Mass361.06
IUPAC Namemethyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)C2C=CC(C2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14F3NO4S/c1-23-13(20)14(15(16,17)18)10-7-8-11(9-10)19(14)24(21,22)12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3
InChIKeyYIXUIFBSFAJCOS-UHFFFAOYSA-N
XLogP2.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 2962130) is methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is COC(=O)C1(C(F)(F)F)C2C=CC(C2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is YIXUIFBSFAJCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO4S/c1-23-13(20)14(15(16,17)18)10-7-8-11(9-10)19(14)24(21,22)12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3.
What are the key properties of methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 361.34 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 2962130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).