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

C12H11N3O3S2 — CID 114913905

IUPAC3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cnns1)c1cccc(C#CCCO)c1
InChIInChI=1S/C12H11N3O3S2/c16-7-2-1-4-10-5-3-6-11(8-10)20(17,18)14-12-9-13-15-19-12/h3,5-6,8-9,14,16H,2,7H2
InChIKeyQULUTDDYRVGPQI-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.07
Rot. Bonds4

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

3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide (PubChem CID 114913905) has the molecular formula C12H11N3O3S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
PubChem CID114913905
Molecular FormulaC12H11N3O3S2
Molecular Weight309.37 g/mol
Exact Mass309.02
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cnns1)c1cccc(C#CCCO)c1
InChIInChI=1S/C12H11N3O3S2/c16-7-2-1-4-10-5-3-6-11(8-10)20(17,18)14-12-9-13-15-19-12/h3,5-6,8-9,14,16H,2,7H2
InChIKeyQULUTDDYRVGPQI-UHFFFAOYSA-N
XLogP1.07
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.07
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

4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913885
3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114913929
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913900
3-(4-hydroxybut-1-ynyl)-N-piperidin-1-ylbenzenesulfonamide
CID 83015509
3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide
CID 60823700
3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 60823229
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60822722
N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60823071
2-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N-methylpropanamide
CID 61466477
3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 60843908
3-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide
CID 60823189

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide (CID 114913905) is 3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1cnns1)c1cccc(C#CCCO)c1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is QULUTDDYRVGPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S2/c16-7-2-1-4-10-5-3-6-11(8-10)20(17,18)14-12-9-13-15-19-12/h3,5-6,8-9,14,16H,2,7H2.
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 309.37 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 114913905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).