3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C11H9N3O3S2 — CID 60823229

IUPAC3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nncs1)c1cccc(C#CCO)c1
InChIInChI=1S/C11H9N3O3S2/c15-6-2-4-9-3-1-5-10(7-9)19(16,17)14-11-13-12-8-18-11/h1,3,5,7-8,15H,6H2,(H,13,14)
InChIKeyTVSDUNYWJCQYAN-UHFFFAOYSA-N
MW295.35 g/mol
LogP0.68
Rot. Bonds3

About 3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 60823229) has the molecular formula C11H9N3O3S2 and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID60823229
Molecular FormulaC11H9N3O3S2
Molecular Weight295.35 g/mol
Exact Mass295.01
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nncs1)c1cccc(C#CCO)c1
InChIInChI=1S/C11H9N3O3S2/c15-6-2-4-9-3-1-5-10(7-9)19(16,17)14-11-13-12-8-18-11/h1,3,5,7-8,15H,6H2,(H,13,14)
InChIKeyTVSDUNYWJCQYAN-UHFFFAOYSA-N
XLogP0.68
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 50.68
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-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 60824132
N-(4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823219
3-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide
CID 60823189
3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114913929
2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea
CID 83115510
3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913905
3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823010
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 64598282
3-[1-(methylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 43506641
3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60824409
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61466225

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 60823229) is 3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nncs1)c1cccc(C#CCO)c1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is TVSDUNYWJCQYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S2/c15-6-2-4-9-3-1-5-10(7-9)19(16,17)14-11-13-12-8-18-11/h1,3,5,7-8,15H,6H2,(H,13,14).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 295.35 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 60823229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).