N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide

C11H14Br2FNO2S — CID 114011015

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H14Br2FNO2S/c1-2-11(7-12,8-13)15-18(16,17)10-5-3-9(14)4-6-10/h3-6,15H,2,7-8H2,1H3
InChIKeyRHVUAVGSDNPILV-UHFFFAOYSA-N
MW403.11 g/mol
LogP3.04
Rot. Bonds6

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 114011015) has the molecular formula C11H14Br2FNO2S and a molecular weight of 403.11 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide
PubChem CID114011015
Molecular FormulaC11H14Br2FNO2S
Molecular Weight403.11 g/mol
Exact Mass400.91
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H14Br2FNO2S/c1-2-11(7-12,8-13)15-18(16,17)10-5-3-9(14)4-6-10/h3-6,15H,2,7-8H2,1H3
InChIKeyRHVUAVGSDNPILV-UHFFFAOYSA-N
XLogP3.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.11
LogP ≤ 53.04
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-methoxybenzenesulfonamide
CID 107868301
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide
CID 114011011
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide
CID 107868294
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide
CID 107868321
4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042475
N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 114294064
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107868265
N-[4-[3-(aminomethyl)pentan-3-ylsulfamoyl]phenyl]-4-fluorobenzamide
CID 119981123
N-(3-ethylpentan-3-yl)-4-(propylamino)benzenesulfonamide
CID 65042766
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide
CID 107868413
N-[3-(bromomethyl)pentan-3-yl]-1H-pyrazole-4-sulfonamide
CID 114294057
N-(3-ethylpentan-3-yl)-4-hydrazinylbenzenesulfonamide
CID 65042690

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide (CID 114011015) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide is CCC(CBr)(CBr)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is RHVUAVGSDNPILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2FNO2S/c1-2-11(7-12,8-13)15-18(16,17)10-5-3-9(14)4-6-10/h3-6,15H,2,7-8H2,1H3.
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 403.11 g/mol, XLogP of 3.04, 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]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 114011015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).