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

C14H16N2O4S — CID 116681804

IUPAC2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)c2ccc(CC#N)cc2)C1
InChIInChI=1S/C14H16N2O4S/c1-10(14(17)18)12-8-16(9-12)21(19,20)13-4-2-11(3-5-13)6-7-15/h2-5,10,12H,6,8-9H2,1H3,(H,17,18)
InChIKeyHSYKLXLITHAWIX-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.09
Rot. Bonds5

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

2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid (PubChem CID 116681804) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid
PubChem CID116681804
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)c2ccc(CC#N)cc2)C1
InChIInChI=1S/C14H16N2O4S/c1-10(14(17)18)12-8-16(9-12)21(19,20)13-4-2-11(3-5-13)6-7-15/h2-5,10,12H,6,8-9H2,1H3,(H,17,18)
InChIKeyHSYKLXLITHAWIX-UHFFFAOYSA-N
XLogP1.09
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79410030
1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 79185889
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 103976027
2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 103721169
2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681809
2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203418
2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid
CID 114612973
2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203402
2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 115872304
2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid
CID 116683256
(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 81120949

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid (CID 116681804) is 2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(S(=O)(=O)c2ccc(CC#N)cc2)C1.
What is the InChIKey of 2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid?
The InChIKey is HSYKLXLITHAWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-10(14(17)18)12-8-16(9-12)21(19,20)13-4-2-11(3-5-13)6-7-15/h2-5,10,12H,6,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid?
2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).