1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide

C11H16BrNO4S — CID 99616093

IUPAC1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide
SMILESCOc1ccc(OC)c([C@H](C)NS(=O)(=O)CBr)c1
InChIInChI=1S/C11H16BrNO4S/c1-8(13-18(14,15)7-12)10-6-9(16-2)4-5-11(10)17-3/h4-6,8,13H,7H2,1-3H3/t8-/m0/s1
InChIKeyHLXHQEUOPRZRNQ-QMMMGPOBSA-N
MW338.22 g/mol
LogP2.04
Rot. Bonds6

About 1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide

1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide (PubChem CID 99616093) has the molecular formula C11H16BrNO4S and a molecular weight of 338.22 g/mol. Its IUPAC name is 1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide
PubChem CID99616093
Molecular FormulaC11H16BrNO4S
Molecular Weight338.22 g/mol
Exact Mass337.00
IUPAC Name1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide
SMILESCOc1ccc(OC)c([C@H](C)NS(=O)(=O)CBr)c1
InChIInChI=1S/C11H16BrNO4S/c1-8(13-18(14,15)7-12)10-6-9(16-2)4-5-11(10)17-3/h4-6,8,13H,7H2,1-3H3/t8-/m0/s1
InChIKeyHLXHQEUOPRZRNQ-QMMMGPOBSA-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

1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide
CID 83083839
1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide
CID 83084664
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide
CID 51389866
N-[1-(2,4-dimethoxyphenyl)ethyl]propane-1-sulfonamide
CID 47387329
1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide
CID 83086763
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22206259
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-ethoxybenzenesulfonamide
CID 22206237
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-(3-methyl-1,2-oxazol-5-yl)methanesulfonamide
CID 95763275
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 133219385
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methoxy-3-propan-2-ylbenzenesulfonamide
CID 133178714
N-[1-(2,5-dimethoxyphenyl)ethyl]-1-ethylsulfonylpropan-2-amine
CID 115889887
4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,6-dimethylbenzenesulfonamide
CID 24671593

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide (CID 99616093) is 1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide is COc1ccc(OC)c([C@H](C)NS(=O)(=O)CBr)c1.
What is the InChIKey of 1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide?
The InChIKey is HLXHQEUOPRZRNQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16BrNO4S/c1-8(13-18(14,15)7-12)10-6-9(16-2)4-5-11(10)17-3/h4-6,8,13H,7H2,1-3H3/t8-/m0/s1.
What are the key properties of 1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide?
1-bromo-N-[(1S)-1-(2,5-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-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide is sourced from PubChem (CID 99616093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).