2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide

C12H15BrFNO3S — CID 113258225

IUPAC2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
SMILESC=C(C)COCCNS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO3S/c1-9(2)8-18-6-5-15-19(16,17)12-4-3-10(14)7-11(12)13/h3-4,7,15H,1,5-6,8H2,2H3
InChIKeySVAOYJCVNAMTOA-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.46
Rot. Bonds7

About 2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide

2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide (PubChem CID 113258225) has the molecular formula C12H15BrFNO3S and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
PubChem CID113258225
Molecular FormulaC12H15BrFNO3S
Molecular Weight352.23 g/mol
Exact Mass350.99
IUPAC Name2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
SMILESC=C(C)COCCNS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO3S/c1-9(2)8-18-6-5-15-19(16,17)12-4-3-10(14)7-11(12)13/h3-4,7,15H,1,5-6,8H2,2H3
InChIKeySVAOYJCVNAMTOA-UHFFFAOYSA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-bromo-4-fluorophenyl)sulfonylamino]ethoxy]acetic acid
CID 79457271
2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 115698735
2-bromo-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 47204744
4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide
CID 114466891
5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464970
2-bromo-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 60823428
5-amino-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464982
methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate
CID 61060420
2-bromo-4-fluoro-N-pentylbenzenesulfonamide
CID 47257446
3-[(2-bromo-4-fluorophenyl)sulfonylamino]-N-methylpropanamide
CID 47305418
3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 115698727
2-bromo-4-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide
CID 62850287

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide (CID 113258225) is 2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide is C=C(C)COCCNS(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide?
The InChIKey is SVAOYJCVNAMTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3S/c1-9(2)8-18-6-5-15-19(16,17)12-4-3-10(14)7-11(12)13/h3-4,7,15H,1,5-6,8H2,2H3.
What are the key properties of 2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide?
2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide has a molecular weight of 352.23 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 113258225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).