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

C12H15FN2O3S — CID 54880005

IUPAC2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
SMILESCN(CCO)S(=O)(=O)c1ccc(F)cc1C#CCN
InChIInChI=1S/C12H15FN2O3S/c1-15(7-8-16)19(17,18)12-5-4-11(13)9-10(12)3-2-6-14/h4-5,9,16H,6-8,14H2,1H3
InChIKeySSRWNOIAZUSNDU-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.25
Rot. Bonds4

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

2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide (PubChem CID 54880005) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
PubChem CID54880005
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
SMILESCN(CCO)S(=O)(=O)c1ccc(F)cc1C#CCN
InChIInChI=1S/C12H15FN2O3S/c1-15(7-8-16)19(17,18)12-5-4-11(13)9-10(12)3-2-6-14/h4-5,9,16H,6-8,14H2,1H3
InChIKeySSRWNOIAZUSNDU-UHFFFAOYSA-N
XLogP-0.25
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.25
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 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide (CID 54880005) is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide is CN(CCO)S(=O)(=O)c1ccc(F)cc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The InChIKey is SSRWNOIAZUSNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-15(7-8-16)19(17,18)12-5-4-11(13)9-10(12)3-2-6-14/h4-5,9,16H,6-8,14H2,1H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide has a molecular weight of 286.33 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 54880005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).