2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide

C12H17BrFNO3S — CID 65011633

IUPAC2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)C(COc1ccc(Br)cc1F)CS(N)(=O)=O
InChIInChI=1S/C12H17BrFNO3S/c1-8(2)9(7-19(15,16)17)6-18-12-4-3-10(13)5-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H2,15,16,17)
InChIKeyBYFCKRYKAOZLFR-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.53
Rot. Bonds6

About 2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide

2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide (PubChem CID 65011633) has the molecular formula C12H17BrFNO3S and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide
PubChem CID65011633
Molecular FormulaC12H17BrFNO3S
Molecular Weight354.24 g/mol
Exact Mass353.01
IUPAC Name2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)C(COc1ccc(Br)cc1F)CS(N)(=O)=O
InChIInChI=1S/C12H17BrFNO3S/c1-8(2)9(7-19(15,16)17)6-18-12-4-3-10(13)5-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H2,15,16,17)
InChIKeyBYFCKRYKAOZLFR-UHFFFAOYSA-N
XLogP2.53
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65012781
2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65012378
2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 114677154
2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65012785
2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 103013091
3-(5-bromo-2-methylphenoxy)-2-methylpropane-1-sulfonamide
CID 107286864
2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015193
methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate
CID 65011800
1-(4-bromo-2-fluorophenoxy)-2,4-dimethylpentan-2-amine
CID 123551624
3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid
CID 112509119
2-[(2-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015618
O-[2-(4-bromo-2-fluorophenoxy)ethyl]hydroxylamine
CID 83396466

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide?
The IUPAC name of 2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide (CID 65011633) is 2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide?
The canonical SMILES for 2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide is CC(C)C(COc1ccc(Br)cc1F)CS(N)(=O)=O.
What is the InChIKey of 2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide?
The InChIKey is BYFCKRYKAOZLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO3S/c1-8(2)9(7-19(15,16)17)6-18-12-4-3-10(13)5-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide?
2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide has a molecular weight of 354.24 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 65011633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).