methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate

C12H15NO4S — CID 87984912

IUPACmethyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)CC1CN1
InChIInChI=1S/C12H15NO4S/c1-17-12(14)11-5-3-2-4-9(11)7-18(15,16)8-10-6-13-10/h2-5,10,13H,6-8H2,1H3
InChIKeyFQKOQWQQEDMGCX-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.36
Rot. Bonds5

About methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate

methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate (PubChem CID 87984912) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate
PubChem CID87984912
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)CC1CN1
InChIInChI=1S/C12H15NO4S/c1-17-12(14)11-5-3-2-4-9(11)7-18(15,16)8-10-6-13-10/h2-5,10,13H,6-8H2,1H3
InChIKeyFQKOQWQQEDMGCX-UHFFFAOYSA-N
XLogP0.36
TPSA82.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate
CID 141166082
methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate
CID 119961744
methyl 2-[(3-methylpiperidin-4-yl)sulfamoylmethyl]benzoate
CID 120724964
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate
CID 119989454
methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 166282028
methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate
CID 119970801
methyl 2-(azetidin-3-yloxymethyl)benzoate
CID 53410594
methyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate
CID 158762426
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-[(2-ethylpiperazin-1-yl)methyl]benzoate
CID 75088546
methyl 2-[(2-amino-2-ethylbutyl)sulfamoylmethyl]benzoate
CID 119989981

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate?
The IUPAC name of methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate (CID 87984912) is methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate.
What is the SMILES notation for methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate?
The canonical SMILES for methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate is COC(=O)c1ccccc1CS(=O)(=O)CC1CN1.
What is the InChIKey of methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate?
The InChIKey is FQKOQWQQEDMGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-17-12(14)11-5-3-2-4-9(11)7-18(15,16)8-10-6-13-10/h2-5,10,13H,6-8H2,1H3.
What are the key properties of methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate?
methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate has a molecular weight of 269.32 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate is sourced from PubChem (CID 87984912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).