2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid

C13H17NO4S — CID 116681735

IUPAC2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CC(C(C)C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO4S/c1-9-3-5-12(6-4-9)19(17,18)14-7-11(8-14)10(2)13(15)16/h3-6,10-11H,7-8H2,1-2H3,(H,15,16)
InChIKeyQAEPXBZBELJMRM-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.34
Rot. Bonds4

About 2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid

2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid (PubChem CID 116681735) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
PubChem CID116681735
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CC(C(C)C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO4S/c1-9-3-5-12(6-4-9)19(17,18)14-7-11(8-14)10(2)13(15)16/h3-6,10-11H,7-8H2,1-2H3,(H,15,16)
InChIKeyQAEPXBZBELJMRM-UHFFFAOYSA-N
XLogP1.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid 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-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681809
2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid
CID 116681804
2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid
CID 114612973
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 55257807
5-(1-fluoroethyl)-1-(4-methylphenyl)sulfonylpiperidine-3,4-diol
CID 123600638
2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681738
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984215
(2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid
CID 119369114
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid (CID 116681735) is 2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid is Cc1ccc(S(=O)(=O)N2CC(C(C)C(=O)O)C2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid?
The InChIKey is QAEPXBZBELJMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-3-5-12(6-4-9)19(17,18)14-7-11(8-14)10(2)13(15)16/h3-6,10-11H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid?
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).