2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

C13H12FN3O3S — CID 116529070

IUPAC2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cn[nH]c1)c1ccc(C#CCO)cc1F
InChIInChI=1S/C13H12FN3O3S/c14-12-6-10(2-1-5-18)3-4-13(12)21(19,20)17-9-11-7-15-16-8-11/h3-4,6-8,17-18H,5,9H2,(H,15,16)
InChIKeyRKUXFBLLZFNNAU-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.37
Rot. Bonds4

About 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (PubChem CID 116529070) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
PubChem CID116529070
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cn[nH]c1)c1ccc(C#CCO)cc1F
InChIInChI=1S/C13H12FN3O3S/c14-12-6-10(2-1-5-18)3-4-13(12)21(19,20)17-9-11-7-15-16-8-11/h3-4,6-8,17-18H,5,9H2,(H,15,16)
InChIKeyRKUXFBLLZFNNAU-UHFFFAOYSA-N
XLogP0.37
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
CID 116529219
4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016137
2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016085
methyl 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 116528933
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529048
2-fluoro-N-(furan-2-ylmethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116528903
2-fluoro-5-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897316
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
N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529182
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 116529124

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (CID 116529070) is 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is O=S(=O)(NCc1cn[nH]c1)c1ccc(C#CCO)cc1F.
What is the InChIKey of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is RKUXFBLLZFNNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-12-6-10(2-1-5-18)3-4-13(12)21(19,20)17-9-11-7-15-16-8-11/h3-4,6-8,17-18H,5,9H2,(H,15,16).
What are the key properties of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 309.32 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 116529070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).