(3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone

C13H17NO4S — CID 136545401

IUPAC(3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone
SMILESCCOC1CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C13H17NO4S/c1-3-18-11-8-14(9-11)13(15)10-4-6-12(7-5-10)19(2,16)17/h4-7,11H,3,8-9H2,1-2H3
InChIKeyPVIGRFIQVOCXQX-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.95
Rot. Bonds4

About (3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone

(3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone (PubChem CID 136545401) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone
PubChem CID136545401
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone
SMILESCCOC1CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C13H17NO4S/c1-3-18-11-8-14(9-11)13(15)10-4-6-12(7-5-10)19(2,16)17/h4-7,11H,3,8-9H2,1-2H3
InChIKeyPVIGRFIQVOCXQX-UHFFFAOYSA-N
XLogP0.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone
CID 136523106
(2-ethylmorpholin-4-yl)-(4-methylsulfonylphenyl)methanone
CID 43070670
4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 79406673
[3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 80667807
4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide
CID 136581329
(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72908820
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methylsulfonylphenyl)methanone
CID 72879576
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 63263866
[4-(aminomethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone;hydrochloride
CID 119423969
3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one
CID 119101614
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9415328
(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403609

Frequently Asked Questions

What is the IUPAC name of (3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone?
The IUPAC name of (3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone (CID 136545401) is (3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for (3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for (3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone is CCOC1CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of (3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone?
The InChIKey is PVIGRFIQVOCXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-18-11-8-14(9-11)13(15)10-4-6-12(7-5-10)19(2,16)17/h4-7,11H,3,8-9H2,1-2H3.
What are the key properties of (3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone?
(3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone has a molecular weight of 283.35 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 136545401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).