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

C12H10FN3O3S2 — CID 114913889

IUPAC2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cnns1)c1ccc(C#CCCO)cc1F
InChIInChI=1S/C12H10FN3O3S2/c13-10-7-9(3-1-2-6-17)4-5-11(10)21(18,19)15-12-8-14-16-20-12/h4-5,7-8,15,17H,2,6H2
InChIKeyWGNYEVCYYAVMFE-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.21
Rot. Bonds4

About 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide

2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide (PubChem CID 114913889) has the molecular formula C12H10FN3O3S2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
PubChem CID114913889
Molecular FormulaC12H10FN3O3S2
Molecular Weight327.36 g/mol
Exact Mass327.01
IUPAC Name2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cnns1)c1ccc(C#CCCO)cc1F
InChIInChI=1S/C12H10FN3O3S2/c13-10-7-9(3-1-2-6-17)4-5-11(10)21(18,19)15-12-8-14-16-20-12/h4-5,7-8,15,17H,2,6H2
InChIKeyWGNYEVCYYAVMFE-UHFFFAOYSA-N
XLogP1.21
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.21
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 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide (CID 114913889) is 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1cnns1)c1ccc(C#CCCO)cc1F.
What is the InChIKey of 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is WGNYEVCYYAVMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3S2/c13-10-7-9(3-1-2-6-17)4-5-11(10)21(18,19)15-12-8-14-16-20-12/h4-5,7-8,15,17H,2,6H2.
What are the key properties of 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 327.36 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 114913889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).