4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide

C12H11FN4O2S2 — CID 116529690

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1nsc(NS(=O)(=O)c2ccc(C#CCN)cc2F)n1
InChIInChI=1S/C12H11FN4O2S2/c1-8-15-12(20-16-8)17-21(18,19)11-5-4-9(3-2-6-14)7-10(11)13/h4-5,7H,6,14H2,1H3,(H,15,16,17)
InChIKeyJZGGNDFAJXKBHP-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.10
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 116529690) has the molecular formula C12H11FN4O2S2 and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID116529690
Molecular FormulaC12H11FN4O2S2
Molecular Weight326.38 g/mol
Exact Mass326.03
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1nsc(NS(=O)(=O)c2ccc(C#CCN)cc2F)n1
InChIInChI=1S/C12H11FN4O2S2/c1-8-15-12(20-16-8)17-21(18,19)11-5-4-9(3-2-6-14)7-10(11)13/h4-5,7H,6,14H2,1H3,(H,15,16,17)
InChIKeyJZGGNDFAJXKBHP-UHFFFAOYSA-N
XLogP1.10
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,4-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 107343891
4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide
CID 116529386
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 116529228
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 116529303
4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103464034
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)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 116529485
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114913949
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103415554
4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene
CID 60813948
N-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide
CID 60814453

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 116529690) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide is Cc1nsc(NS(=O)(=O)c2ccc(C#CCN)cc2F)n1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is JZGGNDFAJXKBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2S2/c1-8-15-12(20-16-8)17-21(18,19)11-5-4-9(3-2-6-14)7-10(11)13/h4-5,7H,6,14H2,1H3,(H,15,16,17).
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 326.38 g/mol, XLogP of 1.10, 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)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 116529690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).