3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide

C13H22FN3O2S — CID 102991016

IUPAC3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCN(CCCN(C)C)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H22FN3O2S/c1-4-17(9-5-8-16(2)3)20(18,19)11-6-7-12(14)13(15)10-11/h6-7,10H,4-5,8-9,15H2,1-3H3
InChIKeyGUIWHZWUQSDMLK-UHFFFAOYSA-N
MW303.40 g/mol
LogP1.37
Rot. Bonds7

About 3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide

3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide (PubChem CID 102991016) has the molecular formula C13H22FN3O2S and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide
PubChem CID102991016
Molecular FormulaC13H22FN3O2S
Molecular Weight303.40 g/mol
Exact Mass303.14
IUPAC Name3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCN(CCCN(C)C)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H22FN3O2S/c1-4-17(9-5-8-16(2)3)20(18,19)11-6-7-12(14)13(15)10-11/h6-7,10H,4-5,8-9,15H2,1-3H3
InChIKeyGUIWHZWUQSDMLK-UHFFFAOYSA-N
XLogP1.37
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111452
3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61105113
N-ethyl-3,4-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 54879245
4-bromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102995932
5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102990980
N-[3-(dimethylamino)propyl]-N-ethyl-3-hydroxybenzenesulfonamide
CID 102995327
3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide
CID 63288066
4-[3-(dimethylamino)propyl-ethylsulfamoyl]benzoic acid
CID 102991760
N-[3-(dimethylamino)propyl]-N-ethyl-4-(methylamino)benzenesulfonamide
CID 102994804
4-(bromomethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102995889
4-amino-N-ethyl-N-(3-hydroxypropyl)-3-methylbenzenesulfonamide
CID 113468571
3-amino-4-fluoro-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 55061064

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide (CID 102991016) is 3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide is CCN(CCCN(C)C)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide?
The InChIKey is GUIWHZWUQSDMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O2S/c1-4-17(9-5-8-16(2)3)20(18,19)11-6-7-12(14)13(15)10-11/h6-7,10H,4-5,8-9,15H2,1-3H3.
What are the key properties of 3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide?
3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide has a molecular weight of 303.40 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide is sourced from PubChem (CID 102991016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).