4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride

C9H13BrClFN2O2S — CID 119973263

IUPAC4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCNCCNS(=O)(=O)c1ccc(Br)c(F)c1.Cl
InChIInChI=1S/C9H12BrFN2O2S.ClH/c1-12-4-5-13-16(14,15)7-2-3-8(10)9(11)6-7;/h2-3,6,12-13H,4-5H2,1H3;1H
InChIKeyYMGWQPPGEKAOGG-UHFFFAOYSA-N
MW347.64 g/mol
LogP1.51
Rot. Bonds5

About 4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride

4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride (PubChem CID 119973263) has the molecular formula C9H13BrClFN2O2S and a molecular weight of 347.64 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
PubChem CID119973263
Molecular FormulaC9H13BrClFN2O2S
Molecular Weight347.64 g/mol
Exact Mass345.96
IUPAC Name4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCNCCNS(=O)(=O)c1ccc(Br)c(F)c1.Cl
InChIInChI=1S/C9H12BrFN2O2S.ClH/c1-12-4-5-13-16(14,15)7-2-3-8(10)9(11)6-7;/h2-3,6,12-13H,4-5H2,1H3;1H
InChIKeyYMGWQPPGEKAOGG-UHFFFAOYSA-N
XLogP1.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2-ethylsulfonylethyl)-3-fluorobenzenesulfonamide
CID 113242592
4-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-fluorobenzenesulfonamide
CID 106341837
4-bromo-3-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 113431383
N-(2-amino-2-methylpropyl)-4-bromo-3-fluorobenzenesulfonamide
CID 103829047
2-bromo-5-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973114
4-chloro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119972887
3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 119973197
2-[(4-bromo-3-fluorophenyl)sulfonylamino]-N-tert-butylacetamide
CID 103697245
4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606030
4-bromo-3-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 103697368
4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 103697397
4-bromo-3-fluoro-N-[2-(methanesulfonamido)-2-methylpropyl]benzenesulfonamide
CID 103697603

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride (CID 119973263) is 4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride is CNCCNS(=O)(=O)c1ccc(Br)c(F)c1.Cl.
What is the InChIKey of 4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is YMGWQPPGEKAOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrFN2O2S.ClH/c1-12-4-5-13-16(14,15)7-2-3-8(10)9(11)6-7;/h2-3,6,12-13H,4-5H2,1H3;1H.
What are the key properties of 4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride?
4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 347.64 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119973263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).