2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide

C14H22BrNO3S — CID 65015193

IUPAC2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
SMILESCc1cc(Br)ccc1OCC(CS(N)(=O)=O)C(C)(C)C
InChIInChI=1S/C14H22BrNO3S/c1-10-7-12(15)5-6-13(10)19-8-11(14(2,3)4)9-20(16,17)18/h5-7,11H,8-9H2,1-4H3,(H2,16,17,18)
InChIKeyOZTAXGPVUWCJNZ-UHFFFAOYSA-N
MW364.31 g/mol
LogP3.09
Rot. Bonds5

About 2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide

2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide (PubChem CID 65015193) has the molecular formula C14H22BrNO3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
PubChem CID65015193
Molecular FormulaC14H22BrNO3S
Molecular Weight364.31 g/mol
Exact Mass363.05
IUPAC Name2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
SMILESCc1cc(Br)ccc1OCC(CS(N)(=O)=O)C(C)(C)C
InChIInChI=1S/C14H22BrNO3S/c1-10-7-12(15)5-6-13(10)19-8-11(14(2,3)4)9-20(16,17)18/h5-7,11H,8-9H2,1-4H3,(H2,16,17,18)
InChIKeyOZTAXGPVUWCJNZ-UHFFFAOYSA-N
XLogP3.09
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 104708677
3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide
CID 65015475
2-[(2-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015618
2-[(2-ethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015190
4-bromo-2-methyl-1-(2-methylpropoxy)benzene
CID 63529292
3-(5-bromo-2-methylphenoxy)-2-methylpropane-1-sulfonamide
CID 107286864
3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide
CID 65015232
2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65011633
2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015281
4-bromo-1-(3-bromo-2-methylpropoxy)-2-methylbenzene
CID 64995954
4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene
CID 114672165
1-(2-aminophenyl)-2-(4-bromo-2-methylphenoxy)ethanol
CID 63216911

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide?
The IUPAC name of 2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide (CID 65015193) is 2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for 2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for 2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide is Cc1cc(Br)ccc1OCC(CS(N)(=O)=O)C(C)(C)C.
What is the InChIKey of 2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide?
The InChIKey is OZTAXGPVUWCJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3S/c1-10-7-12(15)5-6-13(10)19-8-11(14(2,3)4)9-20(16,17)18/h5-7,11H,8-9H2,1-4H3,(H2,16,17,18).
What are the key properties of 2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide?
2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide has a molecular weight of 364.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 65015193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).