4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide

C12H14FNO4S — CID 54879966

IUPAC4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
SMILESCN(CCO)S(=O)(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C12H14FNO4S/c1-14(6-8-16)19(17,18)12-5-4-11(13)9-10(12)3-2-7-15/h4-5,9,15-16H,6-8H2,1H3
InChIKeyYRXQNWYUJGECIE-UHFFFAOYSA-N
MW287.31 g/mol
LogP-0.22
Rot. Bonds4

About 4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide

4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide (PubChem CID 54879966) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
PubChem CID54879966
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
SMILESCN(CCO)S(=O)(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C12H14FNO4S/c1-14(6-8-16)19(17,18)12-5-4-11(13)9-10(12)3-2-7-15/h4-5,9,15-16H,6-8H2,1H3
InChIKeyYRXQNWYUJGECIE-UHFFFAOYSA-N
XLogP-0.22
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide (CID 54879966) is 4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide is CN(CCO)S(=O)(=O)c1ccc(F)cc1C#CCO.
What is the InChIKey of 4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The InChIKey is YRXQNWYUJGECIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-14(6-8-16)19(17,18)12-5-4-11(13)9-10(12)3-2-7-15/h4-5,9,15-16H,6-8H2,1H3.
What are the key properties of 4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide has a molecular weight of 287.31 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 54879966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).