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

C16H18BrNO3S — CID 26544444

IUPAC4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide
SMILESCc1ccccc1OCCN(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO3S/c1-13-5-3-4-6-16(13)21-12-11-18(2)22(19,20)15-9-7-14(17)8-10-15/h3-10H,11-12H2,1-2H3
InChIKeyIKRRXIBAXOWIIJ-UHFFFAOYSA-N
MW384.30 g/mol
LogP3.46
Rot. Bonds6

About 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide

4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide (PubChem CID 26544444) has the molecular formula C16H18BrNO3S and a molecular weight of 384.30 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide
PubChem CID26544444
Molecular FormulaC16H18BrNO3S
Molecular Weight384.30 g/mol
Exact Mass383.02
IUPAC Name4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide
SMILESCc1ccccc1OCCN(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO3S/c1-13-5-3-4-6-16(13)21-12-11-18(2)22(19,20)15-9-7-14(17)8-10-15/h3-10H,11-12H2,1-2H3
InChIKeyIKRRXIBAXOWIIJ-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

3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide
CID 26544458
2-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide
CID 26544462
ethyl 4-[methyl-[2-(2-methylphenoxy)ethyl]sulfamoyl]benzoate
CID 17465115
4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056046
N-methyl-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260129
2-[benzenesulfonyl(methyl)amino]-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55623064
N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide
CID 112787894
N-[4-[butyl(methyl)sulfamoyl]phenyl]-3-(2-methylphenoxy)propanamide
CID 9218220
N-[2-(3-bromophenoxy)ethyl]-N,4-dimethylbenzenesulfonamide
CID 2457467
2-chloro-N-methyl-N-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-sulfonamide
CID 61042544
N,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 55531915
1-acetyl-N,2-dimethyl-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 42933253

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide (CID 26544444) is 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide is Cc1ccccc1OCCN(C)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide?
The InChIKey is IKRRXIBAXOWIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3S/c1-13-5-3-4-6-16(13)21-12-11-18(2)22(19,20)15-9-7-14(17)8-10-15/h3-10H,11-12H2,1-2H3.
What are the key properties of 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide?
4-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 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 26544444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).