(E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid

C11H11N3O4S — CID 102822166

IUPAC(E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
SMILESCC(C#N)S(=O)(=O)Nc1cc(/C=C/C(=O)O)ccn1
InChIInChI=1S/C11H11N3O4S/c1-8(7-12)19(17,18)14-10-6-9(4-5-13-10)2-3-11(15)16/h2-6,8H,1H3,(H,13,14)(H,15,16)/b3-2+
InChIKeyKTNPJWUNXYGGMK-NSCUHMNNSA-N
MW281.29 g/mol
LogP0.83
Rot. Bonds5

About (E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid

(E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid (PubChem CID 102822166) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is (E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
PubChem CID102822166
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name(E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
SMILESCC(C#N)S(=O)(=O)Nc1cc(/C=C/C(=O)O)ccn1
InChIInChI=1S/C11H11N3O4S/c1-8(7-12)19(17,18)14-10-6-9(4-5-13-10)2-3-11(15)16/h2-6,8H,1H3,(H,13,14)(H,15,16)/b3-2+
InChIKeyKTNPJWUNXYGGMK-NSCUHMNNSA-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'}

Analyze (E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic 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

(E)-3-[2-(tert-butylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822185
(E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822165
3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77072873
(E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822187
(E)-3-[2-(3,3-dimethylbutylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 103521689
3-[4-[1-(1-cyanoethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77072872
3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 77072879
(E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid
CID 102822148
(E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822156
(E)-3-[2-(3-methylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822102
(E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822014
(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822080

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid (CID 102822166) is (E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid is CC(C#N)S(=O)(=O)Nc1cc(/C=C/C(=O)O)ccn1.
What is the InChIKey of (E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid?
The InChIKey is KTNPJWUNXYGGMK-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-8(7-12)19(17,18)14-10-6-9(4-5-13-10)2-3-11(15)16/h2-6,8H,1H3,(H,13,14)(H,15,16)/b3-2+.
What are the key properties of (E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(1-cyanoethylsulfonylamino)-4-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 (E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 102822166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).