N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide

C14H22BrNO2S — CID 114294055

IUPACN-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide
SMILESCCC(CC)(CBr)NS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C14H22BrNO2S/c1-5-14(6-2,10-15)16-19(17,18)13-9-11(3)7-8-12(13)4/h7-9,16H,5-6,10H2,1-4H3
InChIKeyFTPJUPYIWMCDLM-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.54
Rot. Bonds6

About N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide

N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide (PubChem CID 114294055) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide
PubChem CID114294055
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide
SMILESCCC(CC)(CBr)NS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C14H22BrNO2S/c1-5-14(6-2,10-15)16-19(17,18)13-9-11(3)7-8-12(13)4/h7-9,16H,5-6,10H2,1-4H3
InChIKeyFTPJUPYIWMCDLM-UHFFFAOYSA-N
XLogP3.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.54
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-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 114294064
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107868257
2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide
CID 65042425
N-(1-amino-3-methylpentan-3-yl)-2,5-dimethylbenzenesulfonamide
CID 106165227
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide
CID 114011011
N-(1-amino-2-methylpropan-2-yl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 119975791
2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
CID 107866862
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide
CID 63888396
N-[3-(bromomethyl)pentan-3-yl]naphthalene-1-sulfonamide
CID 114795664
N-(1-aminooxy-2-methylpropan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 39371866
N-[3-(bromomethyl)pentan-3-yl]-2,5-dichlorothiophene-3-sulfonamide
CID 113271110
5-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylthiophene-3-sulfonamide
CID 107868332

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide (CID 114294055) is N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide is CCC(CC)(CBr)NS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is FTPJUPYIWMCDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-5-14(6-2,10-15)16-19(17,18)13-9-11(3)7-8-12(13)4/h7-9,16H,5-6,10H2,1-4H3.
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide?
N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 348.31 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 114294055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).