2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide

C11H15BrFNO2S — CID 47257457

IUPAC2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCNS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H15BrFNO2S/c1-8(2)5-6-14-17(15,16)11-4-3-9(13)7-10(11)12/h3-4,7-8,14H,5-6H2,1-2H3
InChIKeyZDEOTTBLQULZBV-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.91
Rot. Bonds5

About 2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide

2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 47257457) has the molecular formula C11H15BrFNO2S and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
PubChem CID47257457
Molecular FormulaC11H15BrFNO2S
Molecular Weight324.22 g/mol
Exact Mass323.00
IUPAC Name2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCNS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H15BrFNO2S/c1-8(2)5-6-14-17(15,16)11-4-3-9(13)7-10(11)12/h3-4,7-8,14H,5-6H2,1-2H3
InChIKeyZDEOTTBLQULZBV-UHFFFAOYSA-N
XLogP2.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide (CID 47257457) is 2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide is CC(C)CCNS(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is ZDEOTTBLQULZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO2S/c1-8(2)5-6-14-17(15,16)11-4-3-9(13)7-10(11)12/h3-4,7-8,14H,5-6H2,1-2H3.
What are the key properties of 2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide?
2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 324.22 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 47257457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).