N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide

C13H19BrFNO2S — CID 114294064

IUPACN-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCCC(CC)(CBr)NS(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C13H19BrFNO2S/c1-4-13(5-2,9-14)16-19(17,18)12-8-11(15)7-6-10(12)3/h6-8,16H,4-5,9H2,1-3H3
InChIKeyDJELSWCYDRYFGO-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.37
Rot. Bonds6

About N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide

N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 114294064) has the molecular formula C13H19BrFNO2S and a molecular weight of 352.27 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide
PubChem CID114294064
Molecular FormulaC13H19BrFNO2S
Molecular Weight352.27 g/mol
Exact Mass351.03
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCCC(CC)(CBr)NS(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C13H19BrFNO2S/c1-4-13(5-2,9-14)16-19(17,18)12-8-11(15)7-6-10(12)3/h6-8,16H,4-5,9H2,1-3H3
InChIKeyDJELSWCYDRYFGO-UHFFFAOYSA-N
XLogP3.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.37
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-fluoro-2-methylbenzenesulfonamide
CID 114011011
N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide
CID 114294055
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide
CID 107868294
N-tert-butyl-5-fluoro-2-methylbenzenesulfonamide
CID 47190028
N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide
CID 106256050
N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 61122121
2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid
CID 79807028
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107868257
N-(1-amino-2-methylpropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 61124375
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide
CID 114011015
N-(2-cyanopropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 61127713
N-(3-bromopropyl)-5-fluoro-2-methylbenzenesulfonamide
CID 43167190

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide (CID 114294064) is N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide is CCC(CC)(CBr)NS(=O)(=O)c1cc(F)ccc1C.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide?
The InChIKey is DJELSWCYDRYFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO2S/c1-4-13(5-2,9-14)16-19(17,18)12-8-11(15)7-6-10(12)3/h6-8,16H,4-5,9H2,1-3H3.
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide?
N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 352.27 g/mol, XLogP of 3.37, 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]-5-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 114294064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).