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

C12H16Br2FNO2S — CID 114011011

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C12H16Br2FNO2S/c1-3-12(7-13,8-14)16-19(17,18)11-5-4-10(15)6-9(11)2/h4-6,16H,3,7-8H2,1-2H3
InChIKeyWIMLARWXNFROCQ-UHFFFAOYSA-N
MW417.14 g/mol
LogP3.35
Rot. Bonds6

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

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 114011011) has the molecular formula C12H16Br2FNO2S and a molecular weight of 417.14 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID114011011
Molecular FormulaC12H16Br2FNO2S
Molecular Weight417.14 g/mol
Exact Mass414.93
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C12H16Br2FNO2S/c1-3-12(7-13,8-14)16-19(17,18)11-5-4-10(15)6-9(11)2/h4-6,16H,3,7-8H2,1-2H3
InChIKeyWIMLARWXNFROCQ-UHFFFAOYSA-N
XLogP3.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.14
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 114294064
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide
CID 107868294
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107868257
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide
CID 114011015
N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide
CID 114294055
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide
CID 107868321
N-(2-cyanopropan-2-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 61127715
N-(2-amino-2-ethylbutyl)-4-fluoro-2-methylbenzenesulfonamide;hydrochloride
CID 119990013
5-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylthiophene-3-sulfonamide
CID 107868332
4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107864487
N-[1-(bromomethyl)cyclohexyl]-4-fluoro-2-methylbenzenesulfonamide
CID 114293763
N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114295737

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide (CID 114011011) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide is CCC(CBr)(CBr)NS(=O)(=O)c1ccc(F)cc1C.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is WIMLARWXNFROCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2FNO2S/c1-3-12(7-13,8-14)16-19(17,18)11-5-4-10(15)6-9(11)2/h4-6,16H,3,7-8H2,1-2H3.
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 417.14 g/mol, XLogP of 3.35, 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-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 114011011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).