3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine

C11H14N2O4S — CID 81198561

IUPAC3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)CC2CNC2)c1
InChIInChI=1S/C11H14N2O4S/c14-13(15)11-3-1-2-9(4-11)7-18(16,17)8-10-5-12-6-10/h1-4,10,12H,5-8H2
InChIKeyBNAQLIKBMFJSNE-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.73
Rot. Bonds5

About 3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine

3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine (PubChem CID 81198561) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine
PubChem CID81198561
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)CC2CNC2)c1
InChIInChI=1S/C11H14N2O4S/c14-13(15)11-3-1-2-9(4-11)7-18(16,17)8-10-5-12-6-10/h1-4,10,12H,5-8H2
InChIKeyBNAQLIKBMFJSNE-UHFFFAOYSA-N
XLogP0.73
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine
CID 81198669
3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine
CID 81196624
3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine
CID 66290311
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
N-(azetidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 113265632
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
2-[(3-nitrophenyl)methyl]cyclopentan-1-amine
CID 61381561
2-(3-nitrophenyl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 91660403
2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid
CID 64915526
4-(azetidin-3-ylmethylsulfonylmethyl)phenol
CID 81198576
2-[(3-nitrophenyl)methyl]oxirane
CID 15181939

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine?
The IUPAC name of 3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine (CID 81198561) is 3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine.
What is the SMILES notation for 3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine?
The canonical SMILES for 3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine is O=[N+]([O-])c1cccc(CS(=O)(=O)CC2CNC2)c1.
What is the InChIKey of 3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine?
The InChIKey is BNAQLIKBMFJSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c14-13(15)11-3-1-2-9(4-11)7-18(16,17)8-10-5-12-6-10/h1-4,10,12H,5-8H2.
What are the key properties of 3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine?
3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine has a molecular weight of 270.31 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine is sourced from PubChem (CID 81198561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).