2-[benzenesulfonyl(trifluoromethoxy)amino]azetidine-1-carboxylic acid

C11H11F3N2O5S — CID 175805193

IUPAC2-[benzenesulfonyl(trifluoromethoxy)amino]azetidine-1-carboxylic acid
SMILESO=C(O)N1CCC1N(OC(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11F3N2O5S/c12-11(13,14)21-16(9-6-7-15(9)10(17)18)22(19,20)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,18)
InChIKeyVICAWQVHNCJARZ-UHFFFAOYSA-N
MW340.28 g/mol
LogP1.84
Rot. Bonds4

About 2-[benzenesulfonyl(trifluoromethoxy)amino]azetidine-1-carboxylic acid

2-[benzenesulfonyl(trifluoromethoxy)amino]azetidine-1-carboxylic acid (PubChem CID 175805193) has the molecular formula C11H11F3N2O5S and a molecular weight of 340.28 g/mol. Its IUPAC name is 2-[benzenesulfonyl(trifluoromethoxy)amino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl(trifluoromethoxy)amino]azetidine-1-carboxylic acid
PubChem CID175805193
Molecular FormulaC11H11F3N2O5S
Molecular Weight340.28 g/mol
Exact Mass340.03
IUPAC Name2-[benzenesulfonyl(trifluoromethoxy)amino]azetidine-1-carboxylic acid
SMILESO=C(O)N1CCC1N(OC(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11F3N2O5S/c12-11(13,14)21-16(9-6-7-15(9)10(17)18)22(19,20)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,18)
InChIKeyVICAWQVHNCJARZ-UHFFFAOYSA-N
XLogP1.84
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(trifluoromethoxy)amino]azetidine-1-carboxylic acid?
The IUPAC name of 2-[benzenesulfonyl(trifluoromethoxy)amino]azetidine-1-carboxylic acid (CID 175805193) is 2-[benzenesulfonyl(trifluoromethoxy)amino]azetidine-1-carboxylic acid.
What is the SMILES notation for 2-[benzenesulfonyl(trifluoromethoxy)amino]azetidine-1-carboxylic acid?
The canonical SMILES for 2-[benzenesulfonyl(trifluoromethoxy)amino]azetidine-1-carboxylic acid is O=C(O)N1CCC1N(OC(F)(F)F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(trifluoromethoxy)amino]azetidine-1-carboxylic acid?
The InChIKey is VICAWQVHNCJARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O5S/c12-11(13,14)21-16(9-6-7-15(9)10(17)18)22(19,20)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,18).
What are the key properties of 2-[benzenesulfonyl(trifluoromethoxy)amino]azetidine-1-carboxylic acid?
2-[benzenesulfonyl(trifluoromethoxy)amino]azetidine-1-carboxylic acid has a molecular weight of 340.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(trifluoromethoxy)amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 175805193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).