2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone

C14H16N2O4S — CID 121164456

IUPAC2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone
SMILESCCS(=O)(=O)C1CN(C(=O)Cc2noc3ccccc23)C1
InChIInChI=1S/C14H16N2O4S/c1-2-21(18,19)10-8-16(9-10)14(17)7-12-11-5-3-4-6-13(11)20-15-12/h3-6,10H,2,7-9H2,1H3
InChIKeyZDTHTHXLVAOPBA-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.02
Rot. Bonds4

About 2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone

2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone (PubChem CID 121164456) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone
PubChem CID121164456
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone
SMILESCCS(=O)(=O)C1CN(C(=O)Cc2noc3ccccc23)C1
InChIInChI=1S/C14H16N2O4S/c1-2-21(18,19)10-8-16(9-10)14(17)7-12-11-5-3-4-6-13(11)20-15-12/h3-6,10H,2,7-9H2,1H3
InChIKeyZDTHTHXLVAOPBA-UHFFFAOYSA-N
XLogP1.02
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone
CID 90593513
1-[4-(benzenesulfonyl)piperidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 71808758
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427087
N-[[(3S)-1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-3-yl]methyl]butanamide
CID 52861521
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
CID 91795091
N-[(3S)-1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-3-yl]butanamide
CID 52851447
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone (CID 121164456) is 2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone is CCS(=O)(=O)C1CN(C(=O)Cc2noc3ccccc23)C1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone?
The InChIKey is ZDTHTHXLVAOPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-2-21(18,19)10-8-16(9-10)14(17)7-12-11-5-3-4-6-13(11)20-15-12/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone?
2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone has a molecular weight of 308.36 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone is sourced from PubChem (CID 121164456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).