5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide

C18H22BrNO4S — CID 91758594

IUPAC5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cc(Br)c(C)cc2C)cc1OC
InChIInChI=1S/C18H22BrNO4S/c1-12-9-13(2)18(11-15(12)19)25(21,22)20-8-7-14-5-6-16(23-3)17(10-14)24-4/h5-6,9-11,20H,7-8H2,1-4H3
InChIKeyJHFJLVNMWBQMND-UHFFFAOYSA-N
MW428.35 g/mol
LogP3.60
Rot. Bonds7

About 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide

5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide (PubChem CID 91758594) has the molecular formula C18H22BrNO4S and a molecular weight of 428.35 g/mol. Its IUPAC name is 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide
PubChem CID91758594
Molecular FormulaC18H22BrNO4S
Molecular Weight428.35 g/mol
Exact Mass427.05
IUPAC Name5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cc(Br)c(C)cc2C)cc1OC
InChIInChI=1S/C18H22BrNO4S/c1-12-9-13(2)18(11-15(12)19)25(21,22)20-8-7-14-5-6-16(23-3)17(10-14)24-4/h5-6,9-11,20H,7-8H2,1-4H3
InChIKeyJHFJLVNMWBQMND-UHFFFAOYSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2961539
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 94143746
4,5-dimethoxy-2-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 110758856
2-bromo-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]benzenesulfonamide
CID 3482971
2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 2729546
N-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 94633814
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide
CID 50902426
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 20974200
4-fluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbenzenesulfonamide
CID 110787563
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 19680884
5-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxybenzenesulfonamide
CID 25179868
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)methanesulfonamide
CID 110755855

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide (CID 91758594) is 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2cc(Br)c(C)cc2C)cc1OC.
What is the InChIKey of 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is JHFJLVNMWBQMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4S/c1-12-9-13(2)18(11-15(12)19)25(21,22)20-8-7-14-5-6-16(23-3)17(10-14)24-4/h5-6,9-11,20H,7-8H2,1-4H3.
What are the key properties of 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide?
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 428.35 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 91758594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).