3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one

C14H18BrNO3S — CID 121164365

IUPAC3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one
SMILESCCS(=O)(=O)C1CN(C(=O)CCc2ccccc2Br)C1
InChIInChI=1S/C14H18BrNO3S/c1-2-20(18,19)12-9-16(10-12)14(17)8-7-11-5-3-4-6-13(11)15/h3-6,12H,2,7-10H2,1H3
InChIKeyADHMVBMWXRVRSX-UHFFFAOYSA-N
MW360.27 g/mol
LogP2.03
Rot. Bonds5

About 3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one

3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one (PubChem CID 121164365) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one
PubChem CID121164365
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one
SMILESCCS(=O)(=O)C1CN(C(=O)CCc2ccccc2Br)C1
InChIInChI=1S/C14H18BrNO3S/c1-2-20(18,19)12-9-16(10-12)14(17)8-7-11-5-3-4-6-13(11)15/h3-6,12H,2,7-10H2,1H3
InChIKeyADHMVBMWXRVRSX-UHFFFAOYSA-N
XLogP2.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124590235
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one
CID 120746341
3-(2-bromophenyl)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575658
3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 129373865
1-(3-aminopiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
CID 115277240
3-(2-bromophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119647509
1-(3-ethylsulfonylazetidin-1-yl)-2-phenoxyethanone
CID 121164260
1-(3-ethylsulfonylazetidin-1-yl)-3-(2-methoxynaphthalen-1-yl)propan-1-one
CID 121164374
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
CID 115276695
1-(3-cyclohexylsulfonylazetidin-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 90593824
3-(2-bromophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 71940123
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one (CID 121164365) is 3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one is CCS(=O)(=O)C1CN(C(=O)CCc2ccccc2Br)C1.
What is the InChIKey of 3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one?
The InChIKey is ADHMVBMWXRVRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-2-20(18,19)12-9-16(10-12)14(17)8-7-11-5-3-4-6-13(11)15/h3-6,12H,2,7-10H2,1H3.
What are the key properties of 3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one?
3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one has a molecular weight of 360.27 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one is sourced from PubChem (CID 121164365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).