tert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate

C14H20N2O3S — CID 162396752

IUPACtert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate
SMILES[H]N=S(=O)(c1ccccc1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H20N2O3S/c1-14(2,3)19-13(17)16-9-12(10-16)20(15,18)11-7-5-4-6-8-11/h4-8,12,15H,9-10H2,1-3H3
InChIKeyOJHILOMYBAHMSJ-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.71
Rot. Bonds2

About tert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate

tert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate (PubChem CID 162396752) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is tert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate
PubChem CID162396752
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Nametert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate
SMILES[H]N=S(=O)(c1ccccc1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H20N2O3S/c1-14(2,3)19-13(17)16-9-12(10-16)20(15,18)11-7-5-4-6-8-11/h4-8,12,15H,9-10H2,1-3H3
InChIKeyOJHILOMYBAHMSJ-UHFFFAOYSA-N
XLogP2.71
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(2-(imino(oxo)phenyl-lambda6-sulfanyl)ethyl)carbamate
CID 138987821
tert-Butyl 3-(phenylthio)azetidine-1-carboxylate
CID 89768689
Tert-butyl 3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylate
CID 21978363
Tert-butyl 3-[difluoro-(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylate
CID 21978364
tert-Butyl 3-{[(4-fluorophenyl)sulfonyl]methyl}azetidine-1-carboxylate
CID 21978381
Tert-butyl 3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylate
CID 21978398
Tert-butyl 3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylate
CID 21978424
tert-Butyl 3-(fluoro(phenylsulfonyl)methylene)azetidine-1-carboxylate
CID 66824343
Tert-butyl 3-[(4-fluorophenyl)thio]azetidine-1-carboxylate
CID 117839681
Tert-butyl 3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate
CID 134374319
tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate
CID 142223161
Tert-butyl 3-(2-fluoro-4-sulfamoylphenyl)sulfinylazetidine-1-carboxylate
CID 149802254

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate (CID 162396752) is tert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate is [H]N=S(=O)(c1ccccc1)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate?
The InChIKey is OJHILOMYBAHMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-14(2,3)19-13(17)16-9-12(10-16)20(15,18)11-7-5-4-6-8-11/h4-8,12,15H,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate?
tert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(phenylsulfonimidoyl)azetidine-1-carboxylate is sourced from PubChem (CID 162396752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).