2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide

C12H19BrN2O4S — CID 102674833

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C12H19BrN2O4S/c1-14-20(16,17)5-4-15-8-9-6-11(18-2)12(19-3)7-10(9)13/h6-7,14-15H,4-5,8H2,1-3H3
InChIKeyJCNQVHYEAJYFSV-UHFFFAOYSA-N
MW367.27 g/mol
LogP1.11
Rot. Bonds8

About 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide

2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide (PubChem CID 102674833) has the molecular formula C12H19BrN2O4S and a molecular weight of 367.27 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide
PubChem CID102674833
Molecular FormulaC12H19BrN2O4S
Molecular Weight367.27 g/mol
Exact Mass366.02
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C12H19BrN2O4S/c1-14-20(16,17)5-4-15-8-9-6-11(18-2)12(19-3)7-10(9)13/h6-7,14-15H,4-5,8H2,1-3H3
InChIKeyJCNQVHYEAJYFSV-UHFFFAOYSA-N
XLogP1.11
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine
CID 47267472
2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide
CID 102675065
N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide
CID 102675085
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538635
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine
CID 60894723
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine
CID 113465465
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604445
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol
CID 43220975
2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide
CID 106333932
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225544

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide (CID 102674833) is 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNCc1cc(OC)c(OC)cc1Br.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide?
The InChIKey is JCNQVHYEAJYFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O4S/c1-14-20(16,17)5-4-15-8-9-6-11(18-2)12(19-3)7-10(9)13/h6-7,14-15H,4-5,8H2,1-3H3.
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide?
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide has a molecular weight of 367.27 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide is sourced from PubChem (CID 102674833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).