2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide

C12H19BrN2O4S — CID 103720596

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

About 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide (PubChem CID 103720596) has the molecular formula C12H19BrN2O4S and a molecular weight of 367.27 g/mol. Its IUPAC name is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide.

Molecular Properties

Compound Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide
PubChem CID103720596
Molecular FormulaC12H19BrN2O4S
Molecular Weight367.27 g/mol
Exact Mass366.02
IUPAC Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNCc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C12H19BrN2O4S/c1-3-15-20(17,18)5-4-14-8-9-6-10(13)12(16)11(7-9)19-2/h6-7,14-16H,3-5,8H2,1-2H3
InChIKeyBTPNQQJZTJGAKT-UHFFFAOYSA-N
XLogP1.19
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
CID 43139962
2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol
CID 116642924
2-bromo-6-methoxy-4-[(5-methylhexylamino)methyl]phenol
CID 115324827
2-bromo-6-methoxy-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenol
CID 115671303
2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol
CID 60733268
2-bromo-6-methoxy-4-[[4-(2-methoxyethoxy)butylamino]methyl]phenol
CID 115671182
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43400031
N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide
CID 102675085
2,6-dimethoxy-4-(propylaminomethyl)phenol;hydrochloride
CID 45259502
2-bromo-4-[[(2-chlorophenyl)methylamino]methyl]-6-methoxyphenol
CID 29292955
2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol
CID 28718642
2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 107740696

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide?
The IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide (CID 103720596) is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide.
What is the SMILES notation for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide?
The canonical SMILES for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide is CCNS(=O)(=O)CCNCc1cc(Br)c(O)c(OC)c1.
What is the InChIKey of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide?
The InChIKey is BTPNQQJZTJGAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O4S/c1-3-15-20(17,18)5-4-14-8-9-6-10(13)12(16)11(7-9)19-2/h6-7,14-16H,3-5,8H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide?
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide has a molecular weight of 367.27 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide is sourced from PubChem (CID 103720596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).