2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide

C13H11FN2O3S2 — CID 116529219

IUPAC2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cncs1)c1ccc(C#CCO)cc1F
InChIInChI=1S/C13H11FN2O3S2/c14-12-6-10(2-1-5-17)3-4-13(12)21(18,19)16-8-11-7-15-9-20-11/h3-4,6-7,9,16-17H,5,8H2
InChIKeyAUMGQSRJBPJGJH-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.10
Rot. Bonds4

About 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide

2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide (PubChem CID 116529219) has the molecular formula C13H11FN2O3S2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
PubChem CID116529219
Molecular FormulaC13H11FN2O3S2
Molecular Weight326.37 g/mol
Exact Mass326.02
IUPAC Name2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cncs1)c1ccc(C#CCO)cc1F
InChIInChI=1S/C13H11FN2O3S2/c14-12-6-10(2-1-5-17)3-4-13(12)21(18,19)16-8-11-7-15-9-20-11/h3-4,6-7,9,16-17H,5,8H2
InChIKeyAUMGQSRJBPJGJH-UHFFFAOYSA-N
XLogP1.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 116529137
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 116529070
2-fluoro-N-(furan-2-ylmethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116528903
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529048
methyl 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 116528933
2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide
CID 116528980
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 116528902
5-fluoro-2-(hydroxymethyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
CID 102919966
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 116529124
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 116529198
N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529182
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclobutyl)benzenesulfonamide
CID 116529174

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide (CID 116529219) is 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide is O=S(=O)(NCc1cncs1)c1ccc(C#CCO)cc1F.
What is the InChIKey of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is AUMGQSRJBPJGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S2/c14-12-6-10(2-1-5-17)3-4-13(12)21(18,19)16-8-11-7-15-9-20-11/h3-4,6-7,9,16-17H,5,8H2.
What are the key properties of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide?
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 326.37 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 116529219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).