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

C9H8F2N2O4S — CID 54971386

IUPAC3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NS(=O)(=O)C(F)F)n1
InChIInChI=1S/C9H8F2N2O4S/c10-9(11)18(16,17)13-7-3-1-2-6(12-7)4-5-8(14)15/h1-5,9H,(H,12,13)(H,14,15)
InChIKeyNTAHQEIKPYZVRW-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.14
Rot. Bonds5

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

3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid (PubChem CID 54971386) has the molecular formula C9H8F2N2O4S and a molecular weight of 278.24 g/mol. Its IUPAC name is 3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
PubChem CID54971386
Molecular FormulaC9H8F2N2O4S
Molecular Weight278.24 g/mol
Exact Mass278.02
IUPAC Name3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NS(=O)(=O)C(F)F)n1
InChIInChI=1S/C9H8F2N2O4S/c10-9(11)18(16,17)13-7-3-1-2-6(12-7)4-5-8(14)15/h1-5,9H,(H,12,13)(H,14,15)
InChIKeyNTAHQEIKPYZVRW-UHFFFAOYSA-N
XLogP1.14
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[6-(sulfamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114959594
3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77072873
(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
3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 76906299
3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77021340
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
N-(6-bromo-2-pyridinyl)-1,1-difluoromethanesulfonamide
CID 43520628
6-(2-carboxyethenyl)pyridine-2-carboxylic acid
CID 169460531
3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 79153991
(E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 62698184

Frequently Asked Questions

What is the IUPAC name of 3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid (CID 54971386) is 3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(NS(=O)(=O)C(F)F)n1.
What is the InChIKey of 3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is NTAHQEIKPYZVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O4S/c10-9(11)18(16,17)13-7-3-1-2-6(12-7)4-5-8(14)15/h1-5,9H,(H,12,13)(H,14,15).
What are the key properties of 3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 278.24 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 54971386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).