methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate

C11H14N2O4S — CID 65245121

IUPACmethyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CC(N)C2)c1
InChIInChI=1S/C11H14N2O4S/c1-17-11(14)8-3-2-4-10(5-8)18(15,16)13-6-9(12)7-13/h2-5,9H,6-7,12H2,1H3
InChIKeyKKBQGPGRXPGTGN-UHFFFAOYSA-N
MW270.31 g/mol
LogP-0.20
Rot. Bonds3

About methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate

methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate (PubChem CID 65245121) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate
PubChem CID65245121
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Namemethyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CC(N)C2)c1
InChIInChI=1S/C11H14N2O4S/c1-17-11(14)8-3-2-4-10(5-8)18(15,16)13-6-9(12)7-13/h2-5,9H,6-7,12H2,1H3
InChIKeyKKBQGPGRXPGTGN-UHFFFAOYSA-N
XLogP-0.20
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate (CID 65245121) is methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CC(N)C2)c1.
What is the InChIKey of methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate?
The InChIKey is KKBQGPGRXPGTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-17-11(14)8-3-2-4-10(5-8)18(15,16)13-6-9(12)7-13/h2-5,9H,6-7,12H2,1H3.
What are the key properties of methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate?
methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate has a molecular weight of 270.31 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 65245121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).