4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide

C11H10N4O3S2 — CID 114913909

IUPAC4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nnns1)c1ccc(C#CCCO)cc1
InChIInChI=1S/C11H10N4O3S2/c16-8-2-1-3-9-4-6-10(7-5-9)20(17,18)13-11-12-14-15-19-11/h4-7,16H,2,8H2,(H,12,13,15)
InChIKeyTYWJGYNSUVEHPL-UHFFFAOYSA-N
MW310.36 g/mol
LogP0.47
Rot. Bonds4

About 4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide

4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide (PubChem CID 114913909) has the molecular formula C11H10N4O3S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide
PubChem CID114913909
Molecular FormulaC11H10N4O3S2
Molecular Weight310.36 g/mol
Exact Mass310.02
IUPAC Name4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nnns1)c1ccc(C#CCCO)cc1
InChIInChI=1S/C11H10N4O3S2/c16-8-2-1-3-9-4-6-10(7-5-9)20(17,18)13-11-12-14-15-19-11/h4-7,16H,2,8H2,(H,12,13,15)
InChIKeyTYWJGYNSUVEHPL-UHFFFAOYSA-N
XLogP0.47
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114913929
4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913885
4-(thiatriazol-5-ylsulfamoyl)benzoic acid
CID 114911956
4-hydrazinyl-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114912916
4-(methylaminomethyl)-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114912960
4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60823787
3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913905
2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide
CID 60824309
4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzenesulfonamide
CID 116787673
3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide
CID 114913782
4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844403
N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 54922638

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide (CID 114913909) is 4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1nnns1)c1ccc(C#CCCO)cc1.
What is the InChIKey of 4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide?
The InChIKey is TYWJGYNSUVEHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S2/c16-8-2-1-3-9-4-6-10(7-5-9)20(17,18)13-11-12-14-15-19-11/h4-7,16H,2,8H2,(H,12,13,15).
What are the key properties of 4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide?
4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide has a molecular weight of 310.36 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 114913909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).