(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone

C11H14N2O3S — CID 63753281

IUPAC(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CC(N)C2)c1
InChIInChI=1S/C11H14N2O3S/c1-17(15,16)10-4-2-3-8(5-10)11(14)13-6-9(12)7-13/h2-5,9H,6-7,12H2,1H3
InChIKeyQBYYRMCYTCZHRM-UHFFFAOYSA-N
MW254.31 g/mol
LogP-0.13
Rot. Bonds2

About (3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone

(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone (PubChem CID 63753281) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is (3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
PubChem CID63753281
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CC(N)C2)c1
InChIInChI=1S/C11H14N2O3S/c1-17(15,16)10-4-2-3-8(5-10)11(14)13-6-9(12)7-13/h2-5,9H,6-7,12H2,1H3
InChIKeyQBYYRMCYTCZHRM-UHFFFAOYSA-N
XLogP-0.13
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 114802108
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 114801186
[3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 80661180
[3-(methylaminomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 61205641
1-(3-methylsulfonylbenzoyl)piperidin-4-one
CID 22397490
(3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 119791178
methane;(3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 144625239
[(2R)-2,4-dimethylpiperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 97094162
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 107160125
4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile
CID 78945893
4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one
CID 55922896

Frequently Asked Questions

What is the IUPAC name of (3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone?
The IUPAC name of (3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone (CID 63753281) is (3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for (3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for (3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone is CS(=O)(=O)c1cccc(C(=O)N2CC(N)C2)c1.
What is the InChIKey of (3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone?
The InChIKey is QBYYRMCYTCZHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-17(15,16)10-4-2-3-8(5-10)11(14)13-6-9(12)7-13/h2-5,9H,6-7,12H2,1H3.
What are the key properties of (3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone?
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone has a molecular weight of 254.31 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 63753281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).