N-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide

C13H19BrFNO2S — CID 107329395

IUPACN-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NCC(Br)C(C)C
InChIInChI=1S/C13H19BrFNO2S/c1-8(2)12(14)7-16-19(17,18)13-9(3)5-11(15)6-10(13)4/h5-6,8,12,16H,7H2,1-4H3
InChIKeyWZNFTAQCFJEJIJ-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.14
Rot. Bonds5

About N-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide

N-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide (PubChem CID 107329395) has the molecular formula C13H19BrFNO2S and a molecular weight of 352.27 g/mol. Its IUPAC name is N-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
PubChem CID107329395
Molecular FormulaC13H19BrFNO2S
Molecular Weight352.27 g/mol
Exact Mass351.03
IUPAC NameN-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NCC(Br)C(C)C
InChIInChI=1S/C13H19BrFNO2S/c1-8(2)12(14)7-16-19(17,18)13-9(3)5-11(15)6-10(13)4/h5-6,8,12,16H,7H2,1-4H3
InChIKeyWZNFTAQCFJEJIJ-UHFFFAOYSA-N
XLogP3.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.14
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-(2,2-dicyclopropylethyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107327255
4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide
CID 107328351
3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108260
2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 107327408
4-fluoro-N-(2-hydroxyethyl)-2,6-dimethylbenzenesulfonamide
CID 107326821
N-[2-(2-aminoethyl)pentyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106116377
2,4,6-trifluoro-N-(2-methylpropyl)benzenesulfonamide
CID 47358735
2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetic acid
CID 107326194
N-[2-(diethylamino)ethyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326452
4-fluoro-2,6-dimethyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 107326702
4-fluoro-2,6-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 107326601
3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 107327415

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The IUPAC name of N-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide (CID 107329395) is N-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide is Cc1cc(F)cc(C)c1S(=O)(=O)NCC(Br)C(C)C.
What is the InChIKey of N-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The InChIKey is WZNFTAQCFJEJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO2S/c1-8(2)12(14)7-16-19(17,18)13-9(3)5-11(15)6-10(13)4/h5-6,8,12,16H,7H2,1-4H3.
What are the key properties of N-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
N-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide has a molecular weight of 352.27 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 107329395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).