1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide

C11H16BrNO4S — CID 83085433

IUPAC1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide
SMILESCOCCOc1cc(C)ccc1NS(=O)(=O)CBr
InChIInChI=1S/C11H16BrNO4S/c1-9-3-4-10(13-18(14,15)8-12)11(7-9)17-6-5-16-2/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyHPCSZVQEUQLLSI-UHFFFAOYSA-N
MW338.22 g/mol
LogP2.11
Rot. Bonds7

About 1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide

1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide (PubChem CID 83085433) has the molecular formula C11H16BrNO4S and a molecular weight of 338.22 g/mol. Its IUPAC name is 1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide
PubChem CID83085433
Molecular FormulaC11H16BrNO4S
Molecular Weight338.22 g/mol
Exact Mass337.00
IUPAC Name1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide
SMILESCOCCOc1cc(C)ccc1NS(=O)(=O)CBr
InChIInChI=1S/C11H16BrNO4S/c1-9-3-4-10(13-18(14,15)8-12)11(7-9)17-6-5-16-2/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyHPCSZVQEUQLLSI-UHFFFAOYSA-N
XLogP2.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate
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CID 54862844
N-(4-methyl-2-propoxyphenyl)methanesulfonamide
CID 61063067
N-benzyl-2-(2-methoxyethoxy)-4-methylaniline
CID 60935556
N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-methylbut-2-enamide
CID 113225723
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CID 60934945
N-hexyl-2-(2-methoxyethoxy)-4-methylaniline
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CID 107568802

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide (CID 83085433) is 1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide is COCCOc1cc(C)ccc1NS(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide?
The InChIKey is HPCSZVQEUQLLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO4S/c1-9-3-4-10(13-18(14,15)8-12)11(7-9)17-6-5-16-2/h3-4,7,13H,5-6,8H2,1-2H3.
What are the key properties of 1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide?
1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide has a molecular weight of 338.22 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide is sourced from PubChem (CID 83085433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).