3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide

C13H22FN3O2S — CID 115421066

IUPAC3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
SMILESCCN(CC)CCNS(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C13H22FN3O2S/c1-4-17(5-2)7-6-16-20(18,19)11-8-10(3)13(14)12(15)9-11/h8-9,16H,4-7,15H2,1-3H3
InChIKeySIEQJSNTIBNQFQ-UHFFFAOYSA-N
MW303.40 g/mol
LogP1.34
Rot. Bonds7

About 3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide

3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide (PubChem CID 115421066) has the molecular formula C13H22FN3O2S and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
PubChem CID115421066
Molecular FormulaC13H22FN3O2S
Molecular Weight303.40 g/mol
Exact Mass303.14
IUPAC Name3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
SMILESCCN(CC)CCNS(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C13H22FN3O2S/c1-4-17(5-2)7-6-16-20(18,19)11-8-10(3)13(14)12(15)9-11/h8-9,16H,4-7,15H2,1-3H3
InChIKeySIEQJSNTIBNQFQ-UHFFFAOYSA-N
XLogP1.34
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 113306253
3-amino-4-fluoro-5-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333389
3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515200
3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421409
3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 115421509
3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 115421550
3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide
CID 106308683
3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 115421303
N-[2-(diethylamino)ethyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326452
3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421126
3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421211
N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide
CID 119972485

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide (CID 115421066) is 3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide is CCN(CC)CCNS(=O)(=O)c1cc(C)c(F)c(N)c1.
What is the InChIKey of 3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide?
The InChIKey is SIEQJSNTIBNQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O2S/c1-4-17(5-2)7-6-16-20(18,19)11-8-10(3)13(14)12(15)9-11/h8-9,16H,4-7,15H2,1-3H3.
What are the key properties of 3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide?
3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide has a molecular weight of 303.40 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 115421066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).