3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide

C11H19N3O5S2 — CID 83036725

IUPAC3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide
SMILESCOCCNCCNS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H19N3O5S2/c1-19-8-7-13-5-6-14-21(17,18)11-4-2-3-10(9-11)20(12,15)16/h2-4,9,13-14H,5-8H2,1H3,(H2,12,15,16)
InChIKeyPKXMXOJGARQDNY-UHFFFAOYSA-N
MW337.42 g/mol
LogP-1.15
Rot. Bonds9

About 3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide

3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide (PubChem CID 83036725) has the molecular formula C11H19N3O5S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide
PubChem CID83036725
Molecular FormulaC11H19N3O5S2
Molecular Weight337.42 g/mol
Exact Mass337.08
IUPAC Name3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide
SMILESCOCCNCCNS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H19N3O5S2/c1-19-8-7-13-5-6-14-21(17,18)11-4-2-3-10(9-11)20(12,15)16/h2-4,9,13-14H,5-8H2,1H3,(H2,12,15,16)
InChIKeyPKXMXOJGARQDNY-UHFFFAOYSA-N
XLogP-1.15
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide 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

N-[2-(2-methoxyethylamino)ethyl]-3-(methoxymethyl)benzenesulfonamide;hydrochloride
CID 120717658
N-[2-(2-methoxyethylamino)ethyl]naphthalene-2-sulfonamide
CID 83036908
3-(2-methoxyethylsulfamoyl)benzenesulfonyl chloride
CID 18071474
N-[2-(2-methoxyethylamino)ethyl]pyridine-3-sulfonamide
CID 83038911
3-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 16786055
3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide
CID 115588283
3,5-dichloro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039490
3-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-disulfonamide
CID 62497976
3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039010
methyl 5-[2-(2-methoxyethylamino)ethylsulfamoyl]-2-methylbenzoate
CID 120717694
5-[2-(2-methoxyethylamino)ethylsulfamoyl]-2-methylbenzamide;hydrochloride
CID 120717421
4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 83036735

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide?
The IUPAC name of 3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide (CID 83036725) is 3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide is COCCNCCNS(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide?
The InChIKey is PKXMXOJGARQDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5S2/c1-19-8-7-13-5-6-14-21(17,18)11-4-2-3-10(9-11)20(12,15)16/h2-4,9,13-14H,5-8H2,1H3,(H2,12,15,16).
What are the key properties of 3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide?
3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide has a molecular weight of 337.42 g/mol, XLogP of -1.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 83036725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).