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

C13H16FNO3S2 — CID 107651964

IUPAC3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCSCC(C)NS(=O)(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C13H16FNO3S2/c1-10(9-19-2)15-20(17,18)12-6-5-11(4-3-7-16)13(14)8-12/h5-6,8,10,15-16H,7,9H2,1-2H3
InChIKeyKZKYUOLHSRATIH-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.20
Rot. Bonds5

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

3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 107651964) has the molecular formula C13H16FNO3S2 and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID107651964
Molecular FormulaC13H16FNO3S2
Molecular Weight317.41 g/mol
Exact Mass317.06
IUPAC Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCSCC(C)NS(=O)(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C13H16FNO3S2/c1-10(9-19-2)15-20(17,18)12-6-5-11(4-3-7-16)13(14)8-12/h5-6,8,10,15-16H,7,9H2,1-2H3
InChIKeyKZKYUOLHSRATIH-UHFFFAOYSA-N
XLogP1.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide
CID 107652840
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide
CID 107651261
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
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824265
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
N-[2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethyl]acetamide
CID 107650672
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
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845622
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 107650676

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (CID 107651964) is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is CSCC(C)NS(=O)(=O)c1ccc(C#CCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is KZKYUOLHSRATIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S2/c1-10(9-19-2)15-20(17,18)12-6-5-11(4-3-7-16)13(14)8-12/h5-6,8,10,15-16H,7,9H2,1-2H3.
What are the key properties of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 317.41 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 107651964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).