5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid

C18H22ClNO6S — CID 88746866

IUPAC5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid
SMILESCOc1ccccc1OCCNCC(Cl)c1ccc(OC)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H22ClNO6S/c1-24-15-5-3-4-6-16(15)26-10-9-20-12-14(19)13-7-8-17(25-2)18(11-13)27(21,22)23/h3-8,11,14,20H,9-10,12H2,1-2H3,(H,21,22,23)
InChIKeyPZARWHCAVQPLMC-UHFFFAOYSA-N
MW415.90 g/mol
LogP2.90
Rot. Bonds10

About 5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid

5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid (PubChem CID 88746866) has the molecular formula C18H22ClNO6S and a molecular weight of 415.90 g/mol. Its IUPAC name is 5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid
PubChem CID88746866
Molecular FormulaC18H22ClNO6S
Molecular Weight415.90 g/mol
Exact Mass415.09
IUPAC Name5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid
SMILESCOc1ccccc1OCCNCC(Cl)c1ccc(OC)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H22ClNO6S/c1-24-15-5-3-4-6-16(15)26-10-9-20-12-14(19)13-7-8-17(25-2)18(11-13)27(21,22)23/h3-8,11,14,20H,9-10,12H2,1-2H3,(H,21,22,23)
InChIKeyPZARWHCAVQPLMC-UHFFFAOYSA-N
XLogP2.90
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid 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

4-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfonamide
CID 23615563
N-[2-(2-methoxyphenoxy)ethyl]-2-methylpropan-1-amine;hydrochloride
CID 117067322
methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate
CID 103492017
2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propanamide
CID 106174794
2-[2-(2-methoxyphenoxy)ethylamino]-1-thiophen-3-ylethanol
CID 106435231
2-(2-methoxyphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 55024329
2-[2-(2-methoxyphenoxy)ethylamino]-1-(4-methyl-3-methylsulfanylphenyl)ethanol
CID 14676134
1-[2-(2-methoxyphenoxy)ethylamino]-4-methylpentan-2-ol
CID 107152431
(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-propoxypropan-2-ol
CID 125487777
3-(dimethylsulfamoyl)-4-methoxy-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 46562527
1-[2-(2-methoxyphenoxy)ethylamino]-2-methylpropan-2-ol
CID 63239759
5-acetyl-2-methoxybenzenesulfonamide;N-benzyl-2-(2-methoxyphenoxy)ethanamine
CID 23347189

Frequently Asked Questions

What is the IUPAC name of 5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid?
The IUPAC name of 5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid (CID 88746866) is 5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid?
The canonical SMILES for 5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid is COc1ccccc1OCCNCC(Cl)c1ccc(OC)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid?
The InChIKey is PZARWHCAVQPLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO6S/c1-24-15-5-3-4-6-16(15)26-10-9-20-12-14(19)13-7-8-17(25-2)18(11-13)27(21,22)23/h3-8,11,14,20H,9-10,12H2,1-2H3,(H,21,22,23).
What are the key properties of 5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid?
5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid has a molecular weight of 415.90 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-chloro-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 88746866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).