2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid

C12H14BrNO5S — CID 102657759

IUPAC2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(S(=O)(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C12H14BrNO5S/c1-12(19-6-11(15)16)7-14(8-12)20(17,18)10-4-2-3-9(13)5-10/h2-5H,6-8H2,1H3,(H,15,16)
InChIKeyBECWFLVJFXNURW-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.31
Rot. Bonds5

About 2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657759) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657759
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(S(=O)(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C12H14BrNO5S/c1-12(19-6-11(15)16)7-14(8-12)20(17,18)10-4-2-3-9(13)5-10/h2-5H,6-8H2,1H3,(H,15,16)
InChIKeyBECWFLVJFXNURW-UHFFFAOYSA-N
XLogP1.31
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
CID 102657796
2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657845
1-(3-bromophenyl)sulfonyl-4,4-diethylpiperidine
CID 63421307
2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657591
2-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxyacetic acid
CID 103414427
2-(1-tert-butylsulfonyl-3-methylazetidin-3-yl)oxyacetic acid
CID 102657755
2-[3-methyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]oxyacetic acid
CID 102657711
1-(3-bromophenyl)sulfonyl-N,4-dimethylpiperidin-4-amine
CID 115304834
(3aS,6aR)-2-(3-bromophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679423
2-[1-(diethylsulfamoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657723
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
(2S)-2-[4-(3-bromophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9025380

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid (CID 102657759) is 2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(S(=O)(=O)c2cccc(Br)c2)C1.
What is the InChIKey of 2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is BECWFLVJFXNURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c1-12(19-6-11(15)16)7-14(8-12)20(17,18)10-4-2-3-9(13)5-10/h2-5H,6-8H2,1H3,(H,15,16).
What are the key properties of 2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 364.22 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).