4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide

C12H20FN3O3S — CID 82844183

IUPAC4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide
SMILESCOCCN(C)CCNS(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H20FN3O3S/c1-16(7-8-19-2)6-5-15-20(17,18)10-3-4-12(14)11(13)9-10/h3-4,9,15H,5-8,14H2,1-2H3
InChIKeyBJYHDJIORKYFOV-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.26
Rot. Bonds8

About 4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide

4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide (PubChem CID 82844183) has the molecular formula C12H20FN3O3S and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide
PubChem CID82844183
Molecular FormulaC12H20FN3O3S
Molecular Weight305.38 g/mol
Exact Mass305.12
IUPAC Name4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide
SMILESCOCCN(C)CCNS(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H20FN3O3S/c1-16(7-8-19-2)6-5-15-20(17,18)10-3-4-12(14)11(13)9-10/h3-4,9,15H,5-8,14H2,1-2H3
InChIKeyBJYHDJIORKYFOV-UHFFFAOYSA-N
XLogP0.26
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide
CID 62845055
2-amino-5-chloro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide
CID 62845016
6-amino-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-2,3-dimethylbenzenesulfonamide
CID 62844834
4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzamide
CID 62844638
4-[2-[2-methoxyethyl(methyl)amino]ethylsulfamoyl]benzoic acid
CID 62843991
3-[(4-amino-3-fluorophenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 82844098
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 106056406
3-amino-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-N-methylbenzenesulfonamide
CID 62843446
2-bromo-4-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide
CID 62850287
3-amino-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-2,5-dimethylbenzenesulfonamide
CID 79885175
4-amino-3-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 82844340
methyl 2-[(4-amino-3-fluorophenyl)sulfonylamino]acetate
CID 82844762

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide (CID 82844183) is 4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide is COCCN(C)CCNS(=O)(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide?
The InChIKey is BJYHDJIORKYFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O3S/c1-16(7-8-19-2)6-5-15-20(17,18)10-3-4-12(14)11(13)9-10/h3-4,9,15H,5-8,14H2,1-2H3.
What are the key properties of 4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide?
4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide has a molecular weight of 305.38 g/mol, XLogP of 0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 82844183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).