4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide

C11H9FN4O2S2 — CID 107652863

IUPAC4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)Nc2cnns2)cc1F
InChIInChI=1S/C11H9FN4O2S2/c12-10-6-9(4-3-8(10)2-1-5-13)20(17,18)15-11-7-14-16-19-11/h3-4,6-7,15H,5,13H2
InChIKeyYSQRFVBEDIGJKL-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.79
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide (PubChem CID 107652863) has the molecular formula C11H9FN4O2S2 and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide
PubChem CID107652863
Molecular FormulaC11H9FN4O2S2
Molecular Weight312.35 g/mol
Exact Mass312.02
IUPAC Name4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)Nc2cnns2)cc1F
InChIInChI=1S/C11H9FN4O2S2/c12-10-6-9(4-3-8(10)2-1-5-13)20(17,18)15-11-7-14-16-19-11/h3-4,6-7,15H,5,13H2
InChIKeyYSQRFVBEDIGJKL-UHFFFAOYSA-N
XLogP0.79
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(thiadiazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 68657656
4-fluoro-2,6-dimethyl-N-(thiadiazol-5-yl)benzenesulfonamide
CID 107327551
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 107652138
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 107652140
3-cyano-4-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide
CID 113650344
4-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114912129
2-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114912133
2-cyano-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114912629
2-Fluoro-5-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide
CID 114912697
2-Fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide
CID 114912698
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913889
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913892

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide (CID 107652863) is 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide is NCC#Cc1ccc(S(=O)(=O)Nc2cnns2)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is YSQRFVBEDIGJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O2S2/c12-10-6-9(4-3-8(10)2-1-5-13)20(17,18)15-11-7-14-16-19-11/h3-4,6-7,15H,5,13H2.
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 312.35 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 107652863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).