[benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate

C11H11F3N2O5S — CID 175805290

IUPAC[benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate
SMILESO=C(ON(OC(F)(F)F)S(=O)(=O)c1ccccc1)N1CCC1
InChIInChI=1S/C11H11F3N2O5S/c12-11(13,14)21-16(20-10(17)15-7-4-8-15)22(18,19)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyIUAVHAFMNMIKAC-UHFFFAOYSA-N
MW340.28 g/mol
LogP1.89
Rot. Bonds4

About [benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate

[benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate (PubChem CID 175805290) has the molecular formula C11H11F3N2O5S and a molecular weight of 340.28 g/mol. Its IUPAC name is [benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate.

Molecular Properties

Compound Name[benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate
PubChem CID175805290
Molecular FormulaC11H11F3N2O5S
Molecular Weight340.28 g/mol
Exact Mass340.03
IUPAC Name[benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate
SMILESO=C(ON(OC(F)(F)F)S(=O)(=O)c1ccccc1)N1CCC1
InChIInChI=1S/C11H11F3N2O5S/c12-11(13,14)21-16(20-10(17)15-7-4-8-15)22(18,19)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyIUAVHAFMNMIKAC-UHFFFAOYSA-N
XLogP1.89
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 129238574
CID 129238574
CID 143047730
CID 143047730
CID 175805193
CID 175805193
CID 154511892
CID 154511892
CID 10564104
CID 10564104

Frequently Asked Questions

What is the IUPAC name of [benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate?
The IUPAC name of [benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate (CID 175805290) is [benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate.
What is the SMILES notation for [benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate?
The canonical SMILES for [benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate is O=C(ON(OC(F)(F)F)S(=O)(=O)c1ccccc1)N1CCC1.
What is the InChIKey of [benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate?
The InChIKey is IUAVHAFMNMIKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O5S/c12-11(13,14)21-16(20-10(17)15-7-4-8-15)22(18,19)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of [benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate?
[benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate has a molecular weight of 340.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate is sourced from PubChem (CID 175805290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).