N-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide

C12H18BrNO2S — CID 115365244

IUPACN-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NCC(C)(C)CBr
InChIInChI=1S/C12H18BrNO2S/c1-10-6-4-5-7-11(10)17(15,16)14-9-12(2,3)8-13/h4-7,14H,8-9H2,1-3H3
InChIKeyLUIGUABCGGEOJN-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.69
Rot. Bonds5

About N-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide

N-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide (PubChem CID 115365244) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide
PubChem CID115365244
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NCC(C)(C)CBr
InChIInChI=1S/C12H18BrNO2S/c1-10-6-4-5-7-11(10)17(15,16)14-9-12(2,3)8-13/h4-7,14H,8-9H2,1-3H3
InChIKeyLUIGUABCGGEOJN-UHFFFAOYSA-N
XLogP2.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-bromo-2,2-dimethylpropyl)-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

2-bromo-N-(3-bromo-2,2-dimethylpropyl)benzenesulfonamide
CID 115365251
N-(3-bromo-2,2-dimethylpropyl)naphthalene-1-sulfonamide
CID 114795680
N-(3-bromo-2,2-dimethylpropyl)benzenesulfonamide
CID 115365229
2-methyl-N-(2-methyl-2-methylsulfonylpropyl)benzenesulfonamide
CID 79556754
2-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)benzenesulfonamide
CID 79477673
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107868257
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methylbenzenesulfonamide
CID 103835619
N-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 113295109
N-(2-amino-2-methylpropyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride
CID 119988009
methyl-methylidene-[2-methyl-1-[(2-methylphenyl)sulfonylamino]butan-2-yl]azanium
CID 123201963
N-[2-(4-fluorophenyl)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 110291476
N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103461134

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide (CID 115365244) is N-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)NCC(C)(C)CBr.
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide?
The InChIKey is LUIGUABCGGEOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-10-6-4-5-7-11(10)17(15,16)14-9-12(2,3)8-13/h4-7,14H,8-9H2,1-3H3.
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide?
N-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide has a molecular weight of 320.25 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 115365244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).