2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid

C14H16N2O4S — CID 116681783

IUPAC2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C14H16N2O4S/c1-9-3-4-11(6-15)5-13(9)21(19,20)16-7-12(8-16)10(2)14(17)18/h3-5,10,12H,7-8H2,1-2H3,(H,17,18)
InChIKeySTBYHJJQXNMKNF-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.21
Rot. Bonds4

About 2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid

2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid (PubChem CID 116681783) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
PubChem CID116681783
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C14H16N2O4S/c1-9-3-4-11(6-15)5-13(9)21(19,20)16-7-12(8-16)10(2)14(17)18/h3-5,10,12H,7-8H2,1-2H3,(H,17,18)
InChIKeySTBYHJJQXNMKNF-UHFFFAOYSA-N
XLogP1.21
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 106996528
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 106669480
2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681732
3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 124678146
(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81126966
3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 115872288
3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 129001420
3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 103896762
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 107225183
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
CID 119984082
3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
CID 129425371

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid (CID 116681783) is 2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid is Cc1ccc(C#N)cc1S(=O)(=O)N1CC(C(C)C(=O)O)C1.
What is the InChIKey of 2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid?
The InChIKey is STBYHJJQXNMKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9-3-4-11(6-15)5-13(9)21(19,20)16-7-12(8-16)10(2)14(17)18/h3-5,10,12H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid?
2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).