N-(1-bromo-3-fluoro-3-methylbutan-2-yl)-4-methylbenzenesulfonamide

C12H17BrFNO2S — CID 146168734

IUPACN-(1-bromo-3-fluoro-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CBr)C(C)(C)F)cc1
InChIInChI=1S/C12H17BrFNO2S/c1-9-4-6-10(7-5-9)18(16,17)15-11(8-13)12(2,3)14/h4-7,11,15H,8H2,1-3H3
InChIKeyJNLYIWVJEGRGEY-UHFFFAOYSA-N
MW338.24 g/mol
LogP2.78
Rot. Bonds5

About N-(1-bromo-3-fluoro-3-methylbutan-2-yl)-4-methylbenzenesulfonamide

N-(1-bromo-3-fluoro-3-methylbutan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 146168734) has the molecular formula C12H17BrFNO2S and a molecular weight of 338.24 g/mol. Its IUPAC name is N-(1-bromo-3-fluoro-3-methylbutan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-3-fluoro-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
PubChem CID146168734
Molecular FormulaC12H17BrFNO2S
Molecular Weight338.24 g/mol
Exact Mass337.01
IUPAC NameN-(1-bromo-3-fluoro-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CBr)C(C)(C)F)cc1
InChIInChI=1S/C12H17BrFNO2S/c1-9-4-6-10(7-5-9)18(16,17)15-11(8-13)12(2,3)14/h4-7,11,15H,8H2,1-3H3
InChIKeyJNLYIWVJEGRGEY-UHFFFAOYSA-N
XLogP2.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-fluoro-3-methylbutan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-bromo-3-fluoro-3-methylbutan-2-yl)-4-methylbenzenesulfonamide (CID 146168734) is N-(1-bromo-3-fluoro-3-methylbutan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-bromo-3-fluoro-3-methylbutan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-bromo-3-fluoro-3-methylbutan-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CBr)C(C)(C)F)cc1.
What is the InChIKey of N-(1-bromo-3-fluoro-3-methylbutan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is JNLYIWVJEGRGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2S/c1-9-4-6-10(7-5-9)18(16,17)15-11(8-13)12(2,3)14/h4-7,11,15H,8H2,1-3H3.
What are the key properties of N-(1-bromo-3-fluoro-3-methylbutan-2-yl)-4-methylbenzenesulfonamide?
N-(1-bromo-3-fluoro-3-methylbutan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 338.24 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-fluoro-3-methylbutan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 146168734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).