3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide

C14H18FNO3S — CID 107651261

IUPAC3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CNS(=O)(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C14H18FNO3S/c1-3-11(2)10-16-20(18,19)13-7-6-12(5-4-8-17)14(15)9-13/h6-7,9,11,16-17H,3,8,10H2,1-2H3
InChIKeyRKUSGCAROGYCGX-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.49
Rot. Bonds5

About 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide

3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide (PubChem CID 107651261) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide
PubChem CID107651261
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CNS(=O)(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C14H18FNO3S/c1-3-11(2)10-16-20(18,19)13-7-6-12(5-4-8-17)14(15)9-13/h6-7,9,11,16-17H,3,8,10H2,1-2H3
InChIKeyRKUSGCAROGYCGX-UHFFFAOYSA-N
XLogP1.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyclopropylpropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107651966
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 107650446
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-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 62691664
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-4-ylbenzenesulfonamide
CID 107650477
N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107650437
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 107651957
N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107651141
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 107650676
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 107651530
N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651371

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide (CID 107651261) is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide is CCC(C)CNS(=O)(=O)c1ccc(C#CCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide?
The InChIKey is RKUSGCAROGYCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-3-11(2)10-16-20(18,19)13-7-6-12(5-4-8-17)14(15)9-13/h6-7,9,11,16-17H,3,8,10H2,1-2H3.
What are the key properties of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide?
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide has a molecular weight of 299.37 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 107651261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).