3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride

C13H22ClFN2O4S — CID 120717462

IUPAC3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride
SMILESCOCCNCCNS(=O)(=O)c1ccc(OC)c(F)c1C.Cl
InChIInChI=1S/C13H21FN2O4S.ClH/c1-10-12(5-4-11(20-3)13(10)14)21(17,18)16-7-6-15-8-9-19-2;/h4-5,15-16H,6-9H2,1-3H3;1H
InChIKeyBDFKKJWTDACSKM-UHFFFAOYSA-N
MW356.85 g/mol
LogP1.08
Rot. Bonds9

About 3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride

3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride (PubChem CID 120717462) has the molecular formula C13H22ClFN2O4S and a molecular weight of 356.85 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride
PubChem CID120717462
Molecular FormulaC13H22ClFN2O4S
Molecular Weight356.85 g/mol
Exact Mass356.10
IUPAC Name3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride
SMILESCOCCNCCNS(=O)(=O)c1ccc(OC)c(F)c1C.Cl
InChIInChI=1S/C13H21FN2O4S.ClH/c1-10-12(5-4-11(20-3)13(10)14)21(17,18)16-7-6-15-8-9-19-2;/h4-5,15-16H,6-9H2,1-3H3;1H
InChIKeyBDFKKJWTDACSKM-UHFFFAOYSA-N
XLogP1.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride
CID 120717418
4-chloro-2-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039819
4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 120717823
3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039010
2-chloro-4-fluoro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717723
2,4-difluoro-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzenesulfonamide;hydrochloride
CID 120717697
2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120717896
3-fluoro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 120717735
N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
CID 120717643
5-chloro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide
CID 120717636
4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methyl-5-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120717841
2-chloro-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide
CID 83039829

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride (CID 120717462) is 3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride is COCCNCCNS(=O)(=O)c1ccc(OC)c(F)c1C.Cl.
What is the InChIKey of 3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride?
The InChIKey is BDFKKJWTDACSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O4S.ClH/c1-10-12(5-4-11(20-3)13(10)14)21(17,18)16-7-6-15-8-9-19-2;/h4-5,15-16H,6-9H2,1-3H3;1H.
What are the key properties of 3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride?
3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120717462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).