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

C12H10FN3O3S2 — CID 114913900

IUPAC4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cnns1)c1ccc(F)cc1C#CCCO
InChIInChI=1S/C12H10FN3O3S2/c13-10-4-5-11(9(7-10)3-1-2-6-17)21(18,19)15-12-8-14-16-20-12/h4-5,7-8,15,17H,2,6H2
InChIKeyMWQYQUYDIQHELN-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.21
Rot. Bonds4

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

4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide (PubChem CID 114913900) has the molecular formula C12H10FN3O3S2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
PubChem CID114913900
Molecular FormulaC12H10FN3O3S2
Molecular Weight327.36 g/mol
Exact Mass327.01
IUPAC Name4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cnns1)c1ccc(F)cc1C#CCCO
InChIInChI=1S/C12H10FN3O3S2/c13-10-4-5-11(9(7-10)3-1-2-6-17)21(18,19)15-12-8-14-16-20-12/h4-5,7-8,15,17H,2,6H2
InChIKeyMWQYQUYDIQHELN-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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Related Compounds

5-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzamide
CID 114913730
4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913885
3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913905
N-cyclopropyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 54926202
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844745
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide
CID 107652863
N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]propane-2-sulfonamide
CID 60864580
2,6-difluoro-3-(thiadiazol-5-ylsulfamoyl)benzoic acid
CID 114911881
2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 60845361
methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 60824282
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 104764998
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913935

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide (CID 114913900) is 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1cnns1)c1ccc(F)cc1C#CCCO.
What is the InChIKey of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is MWQYQUYDIQHELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3S2/c13-10-4-5-11(9(7-10)3-1-2-6-17)21(18,19)15-12-8-14-16-20-12/h4-5,7-8,15,17H,2,6H2.
What are the key properties of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
4-fluoro-2-(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 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 114913900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).