3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid

C11H11N3O4S — CID 77072873

IUPAC3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
SMILESCC(C#N)S(=O)(=O)Nc1cccc(C=CC(=O)O)n1
InChIInChI=1S/C11H11N3O4S/c1-8(7-12)19(17,18)14-10-4-2-3-9(13-10)5-6-11(15)16/h2-6,8H,1H3,(H,13,14)(H,15,16)
InChIKeyCBPKJLKXNIAUTE-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.83
Rot. Bonds5

About 3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid

3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid (PubChem CID 77072873) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
PubChem CID77072873
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
SMILESCC(C#N)S(=O)(=O)Nc1cccc(C=CC(=O)O)n1
InChIInChI=1S/C11H11N3O4S/c1-8(7-12)19(17,18)14-10-4-2-3-9(13-10)5-6-11(15)16/h2-6,8H,1H3,(H,13,14)(H,15,16)
InChIKeyCBPKJLKXNIAUTE-UHFFFAOYSA-N
XLogP0.83
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 54971386
(E)-3-[6-(sulfamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114959594
(E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114816709
3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77045165
(E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822166
3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 76906299
3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 54971815
3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 77072879
3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid
CID 77021109
(E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid
CID 94230843
(E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114876532
3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77021340

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid (CID 77072873) is 3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid is CC(C#N)S(=O)(=O)Nc1cccc(C=CC(=O)O)n1.
What is the InChIKey of 3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is CBPKJLKXNIAUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-8(7-12)19(17,18)14-10-4-2-3-9(13-10)5-6-11(15)16/h2-6,8H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 281.29 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77072873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).