1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide

C11H16BrNO4S — CID 83083839

IUPAC1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)CBr)c(OC)c1
InChIInChI=1S/C11H16BrNO4S/c1-8(13-18(14,15)7-12)10-5-4-9(16-2)6-11(10)17-3/h4-6,8,13H,7H2,1-3H3
InChIKeyOCNWBYBUHPSHPG-UHFFFAOYSA-N
MW338.22 g/mol
LogP2.04
Rot. Bonds6

About 1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide

1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide (PubChem CID 83083839) has the molecular formula C11H16BrNO4S and a molecular weight of 338.22 g/mol. Its IUPAC name is 1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide
PubChem CID83083839
Molecular FormulaC11H16BrNO4S
Molecular Weight338.22 g/mol
Exact Mass337.00
IUPAC Name1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)CBr)c(OC)c1
InChIInChI=1S/C11H16BrNO4S/c1-8(13-18(14,15)7-12)10-5-4-9(16-2)6-11(10)17-3/h4-6,8,13H,7H2,1-3H3
InChIKeyOCNWBYBUHPSHPG-UHFFFAOYSA-N
XLogP2.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,4-dimethoxyphenyl)ethyl]propane-1-sulfonamide
CID 47387329
1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide
CID 99616093
1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide
CID 83084664
1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide
CID 83086763
N-[1-(2,4-dimethoxyphenyl)ethyl]-1-methylsulfonylpropan-2-amine
CID 64629515
(1S)-1-(2,4-dimethoxyphenyl)-N-methylethanamine
CID 15255377
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide
CID 51389866
N-[(1R)-1-(2-methoxyphenyl)ethyl]ethanesulfonamide
CID 28560659
1-(2,4-dimethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82720480
N-[1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoroethanamine
CID 113303579
2-chloro-N-[1-(2-methoxyphenyl)ethyl]ethanesulfonamide
CID 107650835
N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine
CID 115896882

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide (CID 83083839) is 1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide is COc1ccc(C(C)NS(=O)(=O)CBr)c(OC)c1.
What is the InChIKey of 1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide?
The InChIKey is OCNWBYBUHPSHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO4S/c1-8(13-18(14,15)7-12)10-5-4-9(16-2)6-11(10)17-3/h4-6,8,13H,7H2,1-3H3.
What are the key properties of 1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide?
1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide has a molecular weight of 338.22 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide is sourced from PubChem (CID 83083839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).