3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide

C13H12FN3O3S — CID 107650676

IUPAC3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide
SMILESCn1ccc(NS(=O)(=O)c2ccc(C#CCO)c(F)c2)n1
InChIInChI=1S/C13H12FN3O3S/c1-17-7-6-13(15-17)16-21(19,20)11-5-4-10(3-2-8-18)12(14)9-11/h4-7,9,18H,8H2,1H3,(H,15,16)
InChIKeyRSZVEVVMSFTHJI-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.70
Rot. Bonds3

About 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide

3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide (PubChem CID 107650676) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide
PubChem CID107650676
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide
SMILESCn1ccc(NS(=O)(=O)c2ccc(C#CCO)c(F)c2)n1
InChIInChI=1S/C13H12FN3O3S/c1-17-7-6-13(15-17)16-21(19,20)11-5-4-10(3-2-8-18)12(14)9-11/h4-7,9,18H,8H2,1H3,(H,15,16)
InChIKeyRSZVEVVMSFTHJI-UHFFFAOYSA-N
XLogP0.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.70
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

3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-4-ylbenzenesulfonamide
CID 107650477
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 60845811
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide
CID 107651261
N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107650437
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 107650446
N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107651141
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 107651957
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 107651964
N-[2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethyl]acetamide
CID 107650672
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methyltetrazol-5-yl)benzenesulfonamide
CID 107652797
3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 107650475
3-chloro-4-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 25041271

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide (CID 107650676) is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide is Cn1ccc(NS(=O)(=O)c2ccc(C#CCO)c(F)c2)n1.
What is the InChIKey of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide?
The InChIKey is RSZVEVVMSFTHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-17-7-6-13(15-17)16-21(19,20)11-5-4-10(3-2-8-18)12(14)9-11/h4-7,9,18H,8H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide?
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide has a molecular weight of 309.32 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 107650676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).