2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

C11H15BrFNO2S2 — CID 63961619

IUPAC2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H15BrFNO2S2/c1-8(7-17-2)6-14-18(15,16)11-4-3-9(13)5-10(11)12/h3-5,8,14H,6-7H2,1-2H3
InChIKeyLBFWXLLKFZZTDD-UHFFFAOYSA-N
MW356.28 g/mol
LogP2.87
Rot. Bonds6

About 2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 63961619) has the molecular formula C11H15BrFNO2S2 and a molecular weight of 356.28 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID63961619
Molecular FormulaC11H15BrFNO2S2
Molecular Weight356.28 g/mol
Exact Mass354.97
IUPAC Name2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H15BrFNO2S2/c1-8(7-17-2)6-14-18(15,16)11-4-3-9(13)5-10(11)12/h3-5,8,14H,6-7H2,1-2H3
InChIKeyLBFWXLLKFZZTDD-UHFFFAOYSA-N
XLogP2.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (CID 63961619) is 2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is CSCC(C)CNS(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is LBFWXLLKFZZTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO2S2/c1-8(7-17-2)6-14-18(15,16)11-4-3-9(13)5-10(11)12/h3-5,8,14H,6-7H2,1-2H3.
What are the key properties of 2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 356.28 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 63961619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).