N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide

C12H14FNO3S — CID 54926438

IUPACN-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(F)cc1C#CCCO
InChIInChI=1S/C12H14FNO3S/c1-2-14-18(16,17)12-7-6-11(13)9-10(12)5-3-4-8-15/h6-7,9,14-15H,2,4,8H2,1H3
InChIKeyHJFXVECXIOHDJG-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.86
Rot. Bonds4

About N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide

N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide (PubChem CID 54926438) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide
PubChem CID54926438
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC NameN-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(F)cc1C#CCCO
InChIInChI=1S/C12H14FNO3S/c1-2-14-18(16,17)12-7-6-11(13)9-10(12)5-3-4-8-15/h6-7,9,14-15H,2,4,8H2,1H3
InChIKeyHJFXVECXIOHDJG-UHFFFAOYSA-N
XLogP0.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The IUPAC name of N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide (CID 54926438) is N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The canonical SMILES for N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide is CCNS(=O)(=O)c1ccc(F)cc1C#CCCO.
What is the InChIKey of N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The InChIKey is HJFXVECXIOHDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-2-14-18(16,17)12-7-6-11(13)9-10(12)5-3-4-8-15/h6-7,9,14-15H,2,4,8H2,1H3.
What are the key properties of N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide?
N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide has a molecular weight of 271.31 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 54926438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).