N-(4-amino-3-pyridinyl)-2,2,2-trifluoro-1-oxoethanesulfonamide

C7H6F3N3O3S — CID 22074534

IUPACN-(4-amino-3-pyridinyl)-2,2,2-trifluoro-1-oxoethanesulfonamide
SMILESNc1ccncc1NS(=O)(=O)C(=O)C(F)(F)F
InChIInChI=1S/C7H6F3N3O3S/c8-7(9,10)6(14)17(15,16)13-5-3-12-2-1-4(5)11/h1-3,13H,(H2,11,12)
InChIKeyXTYILQWBWSMXRZ-UHFFFAOYSA-N
MW269.20 g/mol
LogP0.49
Rot. Bonds2

About N-(4-amino-3-pyridinyl)-2,2,2-trifluoro-1-oxoethanesulfonamide

N-(4-amino-3-pyridinyl)-2,2,2-trifluoro-1-oxoethanesulfonamide (PubChem CID 22074534) has the molecular formula C7H6F3N3O3S and a molecular weight of 269.20 g/mol. Its IUPAC name is N-(4-amino-3-pyridinyl)-2,2,2-trifluoro-1-oxoethanesulfonamide.

Molecular Properties

Compound NameN-(4-amino-3-pyridinyl)-2,2,2-trifluoro-1-oxoethanesulfonamide
PubChem CID22074534
Molecular FormulaC7H6F3N3O3S
Molecular Weight269.20 g/mol
Exact Mass269.01
IUPAC NameN-(4-amino-3-pyridinyl)-2,2,2-trifluoro-1-oxoethanesulfonamide
SMILESNc1ccncc1NS(=O)(=O)C(=O)C(F)(F)F
InChIInChI=1S/C7H6F3N3O3S/c8-7(9,10)6(14)17(15,16)13-5-3-12-2-1-4(5)11/h1-3,13H,(H2,11,12)
InChIKeyXTYILQWBWSMXRZ-UHFFFAOYSA-N
XLogP0.49
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-pyridinyl)-2,2,2-trifluoro-1-oxoethanesulfonamide?
The IUPAC name of N-(4-amino-3-pyridinyl)-2,2,2-trifluoro-1-oxoethanesulfonamide (CID 22074534) is N-(4-amino-3-pyridinyl)-2,2,2-trifluoro-1-oxoethanesulfonamide.
What is the SMILES notation for N-(4-amino-3-pyridinyl)-2,2,2-trifluoro-1-oxoethanesulfonamide?
The canonical SMILES for N-(4-amino-3-pyridinyl)-2,2,2-trifluoro-1-oxoethanesulfonamide is Nc1ccncc1NS(=O)(=O)C(=O)C(F)(F)F.
What is the InChIKey of N-(4-amino-3-pyridinyl)-2,2,2-trifluoro-1-oxoethanesulfonamide?
The InChIKey is XTYILQWBWSMXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O3S/c8-7(9,10)6(14)17(15,16)13-5-3-12-2-1-4(5)11/h1-3,13H,(H2,11,12).
What are the key properties of N-(4-amino-3-pyridinyl)-2,2,2-trifluoro-1-oxoethanesulfonamide?
N-(4-amino-3-pyridinyl)-2,2,2-trifluoro-1-oxoethanesulfonamide has a molecular weight of 269.20 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-pyridinyl)-2,2,2-trifluoro-1-oxoethanesulfonamide is sourced from PubChem (CID 22074534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).