N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide

C11H13Br2ClFNO2S — CID 107868294

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C11H13Br2ClFNO2S/c1-2-11(6-12,7-13)16-19(17,18)10-5-8(15)3-4-9(10)14/h3-5,16H,2,6-7H2,1H3
InChIKeyOYKQPIHQJHBFRT-UHFFFAOYSA-N
MW437.56 g/mol
LogP3.70
Rot. Bonds6

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide (PubChem CID 107868294) has the molecular formula C11H13Br2ClFNO2S and a molecular weight of 437.56 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide
PubChem CID107868294
Molecular FormulaC11H13Br2ClFNO2S
Molecular Weight437.56 g/mol
Exact Mass434.87
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C11H13Br2ClFNO2S/c1-2-11(6-12,7-13)16-19(17,18)10-5-8(15)3-4-9(10)14/h3-5,16H,2,6-7H2,1H3
InChIKeyOYKQPIHQJHBFRT-UHFFFAOYSA-N
XLogP3.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide
CID 114011011
N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 114294064
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide
CID 114011015
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide
CID 107868321
N-(1-bromopropan-2-yl)-2-chloro-5-fluorobenzenesulfonamide
CID 105400691
N-(4-bromo-3-methylbutan-2-yl)-2-chloro-5-fluorobenzenesulfonamide
CID 105400734
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107868257
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-5-fluorobenzenesulfonamide
CID 86790541
N-[3-(bromomethyl)pentan-3-yl]-2,5-dichlorothiophene-3-sulfonamide
CID 113271110
2-chloro-5-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 115752308
N-[1-(bromomethyl)cyclopropyl]-2-chloro-5-fluorobenzenesulfonamide
CID 105400746
2-chloro-N-(5-chloro-2,2-dimethylpentyl)-5-fluorobenzenesulfonamide
CID 106146182

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide (CID 107868294) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide is CCC(CBr)(CBr)NS(=O)(=O)c1cc(F)ccc1Cl.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide?
The InChIKey is OYKQPIHQJHBFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2ClFNO2S/c1-2-11(6-12,7-13)16-19(17,18)10-5-8(15)3-4-9(10)14/h3-5,16H,2,6-7H2,1H3.
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide has a molecular weight of 437.56 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide is sourced from PubChem (CID 107868294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).