1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide

C11H16BrNO3S — CID 83084664

IUPAC1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide
SMILESCOc1ccc(C)cc1C(C)NS(=O)(=O)CBr
InChIInChI=1S/C11H16BrNO3S/c1-8-4-5-11(16-3)10(6-8)9(2)13-17(14,15)7-12/h4-6,9,13H,7H2,1-3H3
InChIKeyRDXUDKQVJLLALJ-UHFFFAOYSA-N
MW322.22 g/mol
LogP2.34
Rot. Bonds5

About 1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide

1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide (PubChem CID 83084664) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide
PubChem CID83084664
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Name1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide
SMILESCOc1ccc(C)cc1C(C)NS(=O)(=O)CBr
InChIInChI=1S/C11H16BrNO3S/c1-8-4-5-11(16-3)10(6-8)9(2)13-17(14,15)7-12/h4-6,9,13H,7H2,1-3H3
InChIKeyRDXUDKQVJLLALJ-UHFFFAOYSA-N
XLogP2.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide
CID 99616093
1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide
CID 83083839
N-ethyl-2-[1-(2-methoxy-5-methylphenyl)ethylamino]ethanesulfonamide
CID 103901999
1-ethylsulfonyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]propan-2-amine
CID 115889898
(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine
CID 97323733
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]ethanesulfonamide
CID 47372622
methyl 4-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]sulfamoyl]benzoate
CID 26530406
3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide
CID 54877728
[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]azanium
CID 7047666
N-[(1R)-1-(2-methoxyphenyl)ethyl]ethanesulfonamide
CID 28560659
2-chloro-N-[1-(2-methoxyphenyl)ethyl]ethanesulfonamide
CID 107650835
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 31079019

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide (CID 83084664) is 1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide is COc1ccc(C)cc1C(C)NS(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide?
The InChIKey is RDXUDKQVJLLALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-8-4-5-11(16-3)10(6-8)9(2)13-17(14,15)7-12/h4-6,9,13H,7H2,1-3H3.
What are the key properties of 1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide?
1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide has a molecular weight of 322.22 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide is sourced from PubChem (CID 83084664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).