N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide

C13H16FNO3S — CID 107650437

IUPACN,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C13H16FNO3S/c1-3-15(4-2)19(17,18)12-8-7-11(6-5-9-16)13(14)10-12/h7-8,10,16H,3-4,9H2,1-2H3
InChIKeyFXKSFMYNJOUOGE-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.20
Rot. Bonds4

About N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide

N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide (PubChem CID 107650437) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
PubChem CID107650437
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC NameN,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C13H16FNO3S/c1-3-15(4-2)19(17,18)12-8-7-11(6-5-9-16)13(14)10-12/h7-8,10,16H,3-4,9H2,1-2H3
InChIKeyFXKSFMYNJOUOGE-UHFFFAOYSA-N
XLogP1.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide
CID 107652309
3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651653
2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide
CID 107650604
N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651371
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 107651323
N-ethyl-3,4-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 54879245
4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide
CID 107652699
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide
CID 107651261
3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 107650475
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 107650446
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 107650676
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 107651964

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide (CID 107650437) is N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C#CCO)c(F)c1.
What is the InChIKey of N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The InChIKey is FXKSFMYNJOUOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-3-15(4-2)19(17,18)12-8-7-11(6-5-9-16)13(14)10-12/h7-8,10,16H,3-4,9H2,1-2H3.
What are the key properties of N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide has a molecular weight of 285.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 107650437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).