2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid

C12H13N3O4S — CID 114612973

IUPAC2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)c2ccc(C#N)nc2)C1
InChIInChI=1S/C12H13N3O4S/c1-8(12(16)17)9-6-15(7-9)20(18,19)11-3-2-10(4-13)14-5-11/h2-3,5,8-9H,6-7H2,1H3,(H,16,17)
InChIKeyWKBYTOHTJGJCDP-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.29
Rot. Bonds4

About 2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid

2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid (PubChem CID 114612973) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid
PubChem CID114612973
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)c2ccc(C#N)nc2)C1
InChIInChI=1S/C12H13N3O4S/c1-8(12(16)17)9-6-15(7-9)20(18,19)11-3-2-10(4-13)14-5-11/h2-3,5,8-9H,6-7H2,1H3,(H,16,17)
InChIKeyWKBYTOHTJGJCDP-UHFFFAOYSA-N
XLogP0.29
TPSA111.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 103990794
2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid
CID 116681804
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
5-(4-acetylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 114614764
2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681809
5-[3-(methylamino)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 115752142
4-[(6-cyano-3-pyridinyl)sulfonyl]piperazine-1-sulfonamide
CID 115638462
5-(4-aminopiperidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 113296343
2-[1-[(6-cyano-3-pyridinyl)sulfonyl]piperidin-4-yl]acetamide
CID 115602654
5-(2,2,6-trimethylmorpholin-4-yl)sulfonylpyridine-2-carbonitrile
CID 115602772
5-thiomorpholin-4-ylsulfonylpyridine-2-carbonitrile
CID 115602649
5-[3-(dimethylamino)piperidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 115630482

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid (CID 114612973) is 2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(S(=O)(=O)c2ccc(C#N)nc2)C1.
What is the InChIKey of 2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid?
The InChIKey is WKBYTOHTJGJCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-8(12(16)17)9-6-15(7-9)20(18,19)11-3-2-10(4-13)14-5-11/h2-3,5,8-9H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid?
2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid has a molecular weight of 295.32 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 114612973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).