3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid

C11H10N4O4S — CID 77021340

IUPAC3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NS(=O)(=O)c2cnc[nH]2)n1
InChIInChI=1S/C11H10N4O4S/c16-11(17)5-4-8-2-1-3-9(14-8)15-20(18,19)10-6-12-7-13-10/h1-7H,(H,12,13)(H,14,15)(H,16,17)
InChIKeyJGXVDAIQTZFCGR-UHFFFAOYSA-N
MW294.29 g/mol
LogP0.70
Rot. Bonds5

About 3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid

3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid (PubChem CID 77021340) has the molecular formula C11H10N4O4S and a molecular weight of 294.29 g/mol. Its IUPAC name is 3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
PubChem CID77021340
Molecular FormulaC11H10N4O4S
Molecular Weight294.29 g/mol
Exact Mass294.04
IUPAC Name3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NS(=O)(=O)c2cnc[nH]2)n1
InChIInChI=1S/C11H10N4O4S/c16-11(17)5-4-8-2-1-3-9(14-8)15-20(18,19)10-6-12-7-13-10/h1-7H,(H,12,13)(H,14,15)(H,16,17)
InChIKeyJGXVDAIQTZFCGR-UHFFFAOYSA-N
XLogP0.70
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid (CID 77021340) is 3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(NS(=O)(=O)c2cnc[nH]2)n1.
What is the InChIKey of 3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is JGXVDAIQTZFCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4S/c16-11(17)5-4-8-2-1-3-9(14-8)15-20(18,19)10-6-12-7-13-10/h1-7H,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 294.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77021340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).