4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide

C13H11FN4O2S — CID 116529386

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)Nc2cnccn2)c(F)c1
InChIInChI=1S/C13H11FN4O2S/c14-11-8-10(2-1-5-15)3-4-12(11)21(19,20)18-13-9-16-6-7-17-13/h3-4,6-9H,5,15H2,(H,17,18)
InChIKeyHSBCJAGYSMBYJP-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.73
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide (PubChem CID 116529386) has the molecular formula C13H11FN4O2S and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide
PubChem CID116529386
Molecular FormulaC13H11FN4O2S
Molecular Weight306.32 g/mol
Exact Mass306.06
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)Nc2cnccn2)c(F)c1
InChIInChI=1S/C13H11FN4O2S/c14-11-8-10(2-1-5-15)3-4-12(11)21(19,20)18-13-9-16-6-7-17-13/h3-4,6-9H,5,15H2,(H,17,18)
InChIKeyHSBCJAGYSMBYJP-UHFFFAOYSA-N
XLogP0.73
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-4-methyl-N-pyrazin-2-ylbenzenesulfonamide
CID 60843814
2-fluoro-N-pyrazin-2-ylbenzenesulfonamide
CID 43616158
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 116529690
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 116529303
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 116529228
2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]acetamide
CID 116529248
2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea
CID 116529603
4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103464034
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 116529485
N-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide
CID 60814453
3-amino-4-fluoro-N-pyrazin-2-ylbenzenesulfonamide
CID 43616050
2-chloro-5-cyano-N-pyrazin-2-ylbenzenesulfonamide
CID 80704266

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide (CID 116529386) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide is NCC#Cc1ccc(S(=O)(=O)Nc2cnccn2)c(F)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide?
The InChIKey is HSBCJAGYSMBYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2S/c14-11-8-10(2-1-5-15)3-4-12(11)21(19,20)18-13-9-16-6-7-17-13/h3-4,6-9H,5,15H2,(H,17,18).
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide has a molecular weight of 306.32 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide is sourced from PubChem (CID 116529386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).