2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

C14H15NO4S — CID 5308776

IUPAC2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C3C=CC(C3)C2C(=O)O)cc1
InChIInChI=1S/C14H15NO4S/c1-9-2-6-12(7-3-9)20(18,19)15-11-5-4-10(8-11)13(15)14(16)17/h2-7,10-11,13H,8H2,1H3,(H,16,17)
InChIKeyDFOHGWYKVLANSY-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.40
Rot. Bonds3

About 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (PubChem CID 5308776) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
PubChem CID5308776
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C3C=CC(C3)C2C(=O)O)cc1
InChIInChI=1S/C14H15NO4S/c1-9-2-6-12(7-3-9)20(18,19)15-11-5-4-10(8-11)13(15)14(16)17/h2-7,10-11,13H,8H2,1H3,(H,16,17)
InChIKeyDFOHGWYKVLANSY-UHFFFAOYSA-N
XLogP1.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (CID 5308776) is 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2C3C=CC(C3)C2C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The InChIKey is DFOHGWYKVLANSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-9-2-6-12(7-3-9)20(18,19)15-11-5-4-10(8-11)13(15)14(16)17/h2-7,10-11,13H,8H2,1H3,(H,16,17).
What are the key properties of 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is sourced from PubChem (CID 5308776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).