3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H18N2O6S — CID 2971274

IUPAC3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H18N2O6S/c23-19(17-15-10-11-16(28-15)18(17)20(24)25)21-12-6-8-14(9-7-12)29(26,27)22-13-4-2-1-3-5-13/h1-11,15-18,22H,(H,21,23)(H,24,25)
InChIKeyVZPXOKQZVUDPKV-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.08
Rot. Bonds6

About 3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2971274) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is 3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2971274
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H18N2O6S/c23-19(17-15-10-11-16(28-15)18(17)20(24)25)21-12-6-8-14(9-7-12)29(26,27)22-13-4-2-1-3-5-13/h1-11,15-18,22H,(H,21,23)(H,24,25)
InChIKeyVZPXOKQZVUDPKV-UHFFFAOYSA-N
XLogP2.08
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2971274) is 3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1.
What is the InChIKey of 3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VZPXOKQZVUDPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c23-19(17-15-10-11-16(28-15)18(17)20(24)25)21-12-6-8-14(9-7-12)29(26,27)22-13-4-2-1-3-5-13/h1-11,15-18,22H,(H,21,23)(H,24,25).
What are the key properties of 3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 414.44 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2971274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).