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

C9H8F2N2O4S — CID 94230948

IUPAC(E)-3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(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)/b5-4+
InChIKeyNTAHQEIKPYZVRW-SNAWJCMRSA-N
MW278.24 g/mol
LogP1.14
Rot. Bonds5

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

(E)-3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid (PubChem CID 94230948) has the molecular formula C9H8F2N2O4S and a molecular weight of 278.24 g/mol. Its IUPAC name is (E)-3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
PubChem CID94230948
Molecular FormulaC9H8F2N2O4S
Molecular Weight278.24 g/mol
Exact Mass278.02
IUPAC Name(E)-3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(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)/b5-4+
InChIKeyNTAHQEIKPYZVRW-SNAWJCMRSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid (CID 94230948) is (E)-3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NS(=O)(=O)C(F)F)n1.
What is the InChIKey of (E)-3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is NTAHQEIKPYZVRW-SNAWJCMRSA-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)/b5-4+.
What are the key properties of (E)-3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
(E)-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 (E)-3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 94230948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).