3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine

C11H13BrN2O4S — CID 81196624

IUPAC3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)CC2CNC2)c(Br)c1
InChIInChI=1S/C11H13BrN2O4S/c12-11-3-10(14(15)16)2-1-9(11)7-19(17,18)6-8-4-13-5-8/h1-3,8,13H,4-7H2
InChIKeyPZNDXDGAZWIMQB-UHFFFAOYSA-N
MW349.21 g/mol
LogP1.49
Rot. Bonds5

About 3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine

3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine (PubChem CID 81196624) has the molecular formula C11H13BrN2O4S and a molecular weight of 349.21 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine.

Molecular Properties

Compound Name3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine
PubChem CID81196624
Molecular FormulaC11H13BrN2O4S
Molecular Weight349.21 g/mol
Exact Mass347.98
IUPAC Name3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)CC2CNC2)c(Br)c1
InChIInChI=1S/C11H13BrN2O4S/c12-11-3-10(14(15)16)2-1-9(11)7-19(17,18)6-8-4-13-5-8/h1-3,8,13H,4-7H2
InChIKeyPZNDXDGAZWIMQB-UHFFFAOYSA-N
XLogP1.49
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 51.49
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'}

Analyze 3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine 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

3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine
CID 81198669
3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine
CID 81198561
3-[(2-bromo-4-nitrophenyl)methoxy]azetidine
CID 63106271
3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine
CID 81187803
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
3-[(2-bromo-4-nitrophenyl)methoxy]piperidine
CID 62329388
3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one
CID 114451590
N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide
CID 75370821
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine
CID 82761275
3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine
CID 81195034
2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119551744

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine?
The IUPAC name of 3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine (CID 81196624) is 3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine.
What is the SMILES notation for 3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine?
The canonical SMILES for 3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine is O=[N+]([O-])c1ccc(CS(=O)(=O)CC2CNC2)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine?
The InChIKey is PZNDXDGAZWIMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4S/c12-11-3-10(14(15)16)2-1-9(11)7-19(17,18)6-8-4-13-5-8/h1-3,8,13H,4-7H2.
What are the key properties of 3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine?
3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine has a molecular weight of 349.21 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine is sourced from PubChem (CID 81196624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).