2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid

C14H19NO5S — CID 102657783

IUPAC2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
SMILESCc1ccc(C)c(S(=O)(=O)N2CC(C)(OCC(=O)O)C2)c1
InChIInChI=1S/C14H19NO5S/c1-10-4-5-11(2)12(6-10)21(18,19)15-8-14(3,9-15)20-7-13(16)17/h4-6H,7-9H2,1-3H3,(H,16,17)
InChIKeyHASMPVUFPZAQKS-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.17
Rot. Bonds5

About 2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657783) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657783
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
SMILESCc1ccc(C)c(S(=O)(=O)N2CC(C)(OCC(=O)O)C2)c1
InChIInChI=1S/C14H19NO5S/c1-10-4-5-11(2)12(6-10)21(18,19)15-8-14(3,9-15)20-7-13(16)17/h4-6H,7-9H2,1-3H3,(H,16,17)
InChIKeyHASMPVUFPZAQKS-UHFFFAOYSA-N
XLogP1.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659996
2-[3-methyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]oxyacetic acid
CID 102657711
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
(2R,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510211
(2S,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510214
1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine
CID 139027359
[1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol
CID 117037518
(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679523
[4-(2,5-dimethylphenyl)sulfonyl-6,6-dimethylmorpholin-2-yl]methanamine
CID 114782154
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid (CID 102657783) is 2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid is Cc1ccc(C)c(S(=O)(=O)N2CC(C)(OCC(=O)O)C2)c1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is HASMPVUFPZAQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-4-5-11(2)12(6-10)21(18,19)15-8-14(3,9-15)20-7-13(16)17/h4-6H,7-9H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 313.38 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).