2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide

C11H14BrFN2O2S — CID 55101027

IUPAC2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCNC1CC1)c1ccc(F)cc1Br
InChIInChI=1S/C11H14BrFN2O2S/c12-10-7-8(13)1-4-11(10)18(16,17)15-6-5-14-9-2-3-9/h1,4,7,9,14-15H,2-3,5-6H2
InChIKeyOIOHWTXTDICORE-UHFFFAOYSA-N
MW337.21 g/mol
LogP1.62
Rot. Bonds6

About 2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide

2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide (PubChem CID 55101027) has the molecular formula C11H14BrFN2O2S and a molecular weight of 337.21 g/mol. Its IUPAC name is 2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide
PubChem CID55101027
Molecular FormulaC11H14BrFN2O2S
Molecular Weight337.21 g/mol
Exact Mass335.99
IUPAC Name2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCNC1CC1)c1ccc(F)cc1Br
InChIInChI=1S/C11H14BrFN2O2S/c12-10-7-8(13)1-4-11(10)18(16,17)15-6-5-14-9-2-3-9/h1,4,7,9,14-15H,2-3,5-6H2
InChIKeyOIOHWTXTDICORE-UHFFFAOYSA-N
XLogP1.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 51.62
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

2-bromo-N-[2-(cyclopropylamino)ethyl]benzenesulfonamide
CID 55100980
2-bromo-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 60823428
2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide
CID 81326640
2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 98572226
2-bromo-4-fluoro-N-pentylbenzenesulfonamide
CID 47257446
2-bromo-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 47204744
2-bromo-4-fluoro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 60822981
2-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977191
2,4-dichloro-N-[2-(cyclopropylamino)ethyl]-3-fluorobenzenesulfonamide
CID 103088944
2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927018
2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 60824052
2-bromo-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 80713106

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide (CID 55101027) is 2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide is O=S(=O)(NCCNC1CC1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is OIOHWTXTDICORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O2S/c12-10-7-8(13)1-4-11(10)18(16,17)15-6-5-14-9-2-3-9/h1,4,7,9,14-15H,2-3,5-6H2.
What are the key properties of 2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide?
2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 337.21 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 55101027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).