1-[(4-nitrophenyl)methylsulfonyl]azetidine

C10H12N2O4S — CID 166173328

IUPAC1-[(4-nitrophenyl)methylsulfonyl]azetidine
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)N2CCC2)cc1
InChIInChI=1S/C10H12N2O4S/c13-12(14)10-4-2-9(3-5-10)8-17(15,16)11-6-1-7-11/h2-5H,1,6-8H2
InChIKeyIOGQGGLCOJCNNA-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.13
Rot. Bonds4

About 1-[(4-nitrophenyl)methylsulfonyl]azetidine

1-[(4-nitrophenyl)methylsulfonyl]azetidine (PubChem CID 166173328) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methylsulfonyl]azetidine.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methylsulfonyl]azetidine
PubChem CID166173328
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name1-[(4-nitrophenyl)methylsulfonyl]azetidine
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)N2CCC2)cc1
InChIInChI=1S/C10H12N2O4S/c13-12(14)10-4-2-9(3-5-10)8-17(15,16)11-6-1-7-11/h2-5H,1,6-8H2
InChIKeyIOGQGGLCOJCNNA-UHFFFAOYSA-N
XLogP1.13
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline
CID 161215588
1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine
CID 119975090
1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119975089
2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine
CID 75872721
2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine
CID 63910802
2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine
CID 55599013
4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine
CID 51077680
(2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride
CID 120717167
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane
CID 146745624
2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine
CID 55544400
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methylsulfonyl]azetidine?
The IUPAC name of 1-[(4-nitrophenyl)methylsulfonyl]azetidine (CID 166173328) is 1-[(4-nitrophenyl)methylsulfonyl]azetidine.
What is the SMILES notation for 1-[(4-nitrophenyl)methylsulfonyl]azetidine?
The canonical SMILES for 1-[(4-nitrophenyl)methylsulfonyl]azetidine is O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCC2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methylsulfonyl]azetidine?
The InChIKey is IOGQGGLCOJCNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c13-12(14)10-4-2-9(3-5-10)8-17(15,16)11-6-1-7-11/h2-5H,1,6-8H2.
What are the key properties of 1-[(4-nitrophenyl)methylsulfonyl]azetidine?
1-[(4-nitrophenyl)methylsulfonyl]azetidine has a molecular weight of 256.28 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methylsulfonyl]azetidine is sourced from PubChem (CID 166173328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).