3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide

C16H18BrNO3S — CID 26544458

IUPAC3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide
SMILESCc1ccccc1OCCN(C)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C16H18BrNO3S/c1-13-6-3-4-9-16(13)21-11-10-18(2)22(19,20)15-8-5-7-14(17)12-15/h3-9,12H,10-11H2,1-2H3
InChIKeyCZFMEZMQUMHYNC-UHFFFAOYSA-N
MW384.30 g/mol
LogP3.46
Rot. Bonds6

About 3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide

3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide (PubChem CID 26544458) has the molecular formula C16H18BrNO3S and a molecular weight of 384.30 g/mol. Its IUPAC name is 3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide
PubChem CID26544458
Molecular FormulaC16H18BrNO3S
Molecular Weight384.30 g/mol
Exact Mass383.02
IUPAC Name3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide
SMILESCc1ccccc1OCCN(C)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C16H18BrNO3S/c1-13-6-3-4-9-16(13)21-11-10-18(2)22(19,20)15-8-5-7-14(17)12-15/h3-9,12H,10-11H2,1-2H3
InChIKeyCZFMEZMQUMHYNC-UHFFFAOYSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide
CID 26544444
2-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide
CID 26544462
N-methyl-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260129
3-bromo-N-(3-bromopropyl)-N-methylbenzenesulfonamide
CID 106441720
3-bromo-N-methyl-N-propylbenzenesulfonamide
CID 60823312
3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide
CID 80668985
N-[2-(3-bromophenoxy)ethyl]-N,4-dimethylbenzenesulfonamide
CID 2457467
2-[benzenesulfonyl(methyl)amino]-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55623064
ethyl 4-[methyl-[2-(2-methylphenoxy)ethyl]sulfamoyl]benzoate
CID 17465115
3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide
CID 2551092
1-acetyl-N,2-dimethyl-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 42933253
3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 87253102

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide (CID 26544458) is 3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide is Cc1ccccc1OCCN(C)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide?
The InChIKey is CZFMEZMQUMHYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3S/c1-13-6-3-4-9-16(13)21-11-10-18(2)22(19,20)15-8-5-7-14(17)12-15/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide?
3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide has a molecular weight of 384.30 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 26544458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).