N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide

C14H21BrFNO2S — CID 106256050

IUPACN-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCCC(CC)(CBr)CNS(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C14H21BrFNO2S/c1-4-14(5-2,9-15)10-17-20(18,19)13-8-12(16)7-6-11(13)3/h6-8,17H,4-5,9-10H2,1-3H3
InChIKeyPINBJSOCDOLWCP-UHFFFAOYSA-N
MW366.30 g/mol
LogP3.61
Rot. Bonds7

About N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide

N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 106256050) has the molecular formula C14H21BrFNO2S and a molecular weight of 366.30 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide
PubChem CID106256050
Molecular FormulaC14H21BrFNO2S
Molecular Weight366.30 g/mol
Exact Mass365.05
IUPAC NameN-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCCC(CC)(CBr)CNS(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C14H21BrFNO2S/c1-4-14(5-2,9-15)10-17-20(18,19)13-8-12(16)7-6-11(13)3/h6-8,17H,4-5,9-10H2,1-3H3
InChIKeyPINBJSOCDOLWCP-UHFFFAOYSA-N
XLogP3.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.61
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-(3-bromopropyl)-5-fluoro-2-methylbenzenesulfonamide
CID 43167190
5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide
CID 3682827
N-(5-amino-2,2-dimethylpentyl)-5-fluoro-2-methylbenzenesulfonamide
CID 106141876
2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide
CID 106256028
N-[2-ethyl-2-(hydroxymethyl)butyl]-2,5-dimethylbenzenesulfonamide
CID 103844815
5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide
CID 106255936
N-tert-butyl-5-fluoro-2-methylbenzenesulfonamide
CID 47190028
N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 61122121
N-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 114298374
N-(2-amino-2-ethylbutyl)-4-fluoro-2-methylbenzenesulfonamide;hydrochloride
CID 119990013
N-(1-bromopropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 114294312

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide (CID 106256050) is N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide is CCC(CC)(CBr)CNS(=O)(=O)c1cc(F)ccc1C.
What is the InChIKey of N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide?
The InChIKey is PINBJSOCDOLWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO2S/c1-4-14(5-2,9-15)10-17-20(18,19)13-8-12(16)7-6-11(13)3/h6-8,17H,4-5,9-10H2,1-3H3.
What are the key properties of N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide?
N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 366.30 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 106256050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).