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

C12H11N3O3S2 — CID 114913885

IUPAC4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cnns1)c1ccc(C#CCCO)cc1
InChIInChI=1S/C12H11N3O3S2/c16-8-2-1-3-10-4-6-11(7-5-10)20(17,18)14-12-9-13-15-19-12/h4-7,9,14,16H,2,8H2
InChIKeyKJYMSUXXMGSCDR-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.07
Rot. Bonds4

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

4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide (PubChem CID 114913885) has the molecular formula C12H11N3O3S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
PubChem CID114913885
Molecular FormulaC12H11N3O3S2
Molecular Weight309.37 g/mol
Exact Mass309.02
IUPAC Name4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cnns1)c1ccc(C#CCCO)cc1
InChIInChI=1S/C12H11N3O3S2/c16-8-2-1-3-10-4-6-11(7-5-10)20(17,18)14-12-9-13-15-19-12/h4-7,9,14,16H,2,8H2
InChIKeyKJYMSUXXMGSCDR-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide (CID 114913885) is 4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1cnns1)c1ccc(C#CCCO)cc1.
What is the InChIKey of 4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is KJYMSUXXMGSCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S2/c16-8-2-1-3-10-4-6-11(7-5-10)20(17,18)14-12-9-13-15-19-12/h4-7,9,14,16H,2,8H2.
What are the key properties of 4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
4-(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 4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 114913885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).