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

C11H18FN3O2S — CID 113306253

IUPAC3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCN(C)C)cc(N)c1F
InChIInChI=1S/C11H18FN3O2S/c1-8-6-9(7-10(13)11(8)12)18(16,17)14-4-5-15(2)3/h6-7,14H,4-5,13H2,1-3H3
InChIKeyIXQFSNXVGXNBFQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.56
Rot. Bonds5

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

3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide (PubChem CID 113306253) has the molecular formula C11H18FN3O2S and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
PubChem CID113306253
Molecular FormulaC11H18FN3O2S
Molecular Weight275.35 g/mol
Exact Mass275.11
IUPAC Name3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCN(C)C)cc(N)c1F
InChIInChI=1S/C11H18FN3O2S/c1-8-6-9(7-10(13)11(8)12)18(16,17)14-4-5-15(2)3/h6-7,14H,4-5,13H2,1-3H3
InChIKeyIXQFSNXVGXNBFQ-UHFFFAOYSA-N
XLogP0.56
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.56
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-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421066
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-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
3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421126
3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 115421509
3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 115328557
3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 115421550
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-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide (CID 113306253) is 3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCN(C)C)cc(N)c1F.
What is the InChIKey of 3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide?
The InChIKey is IXQFSNXVGXNBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN3O2S/c1-8-6-9(7-10(13)11(8)12)18(16,17)14-4-5-15(2)3/h6-7,14H,4-5,13H2,1-3H3.
What are the key properties of 3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide?
3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide has a molecular weight of 275.35 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 113306253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).