4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide

C12H13F3N2O3S — CID 83048580

IUPAC4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)Nc1cccc(C#CCO)n1
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)7-3-9-21(19,20)17-11-6-1-4-10(16-11)5-2-8-18/h1,4,6,18H,3,7-9H2,(H,16,17)
InChIKeyRDCZONQVJXBNAJ-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.51
Rot. Bonds5

About 4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide

4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide (PubChem CID 83048580) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide
PubChem CID83048580
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)Nc1cccc(C#CCO)n1
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)7-3-9-21(19,20)17-11-6-1-4-10(16-11)5-2-8-18/h1,4,6,18H,3,7-9H2,(H,16,17)
InChIKeyRDCZONQVJXBNAJ-UHFFFAOYSA-N
XLogP1.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide (CID 83048580) is 4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)Nc1cccc(C#CCO)n1.
What is the InChIKey of 4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide?
The InChIKey is RDCZONQVJXBNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c13-12(14,15)7-3-9-21(19,20)17-11-6-1-4-10(16-11)5-2-8-18/h1,4,6,18H,3,7-9H2,(H,16,17).
What are the key properties of 4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide?
4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide has a molecular weight of 322.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]butane-1-sulfonamide is sourced from PubChem (CID 83048580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).