1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene

C13H23N3O3S — CID 114814057

IUPAC1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene
SMILESCCCN(Cc1ccccc1N)S(=O)(=O)NCCOC
InChIInChI=1S/C13H23N3O3S/c1-3-9-16(20(17,18)15-8-10-19-2)11-12-6-4-5-7-13(12)14/h4-7,15H,3,8-11,14H2,1-2H3
InChIKeyLLKUIUXRZWLHLK-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.96
Rot. Bonds9

About 1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene

1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene (PubChem CID 114814057) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene.

Molecular Properties

Compound Name1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene
PubChem CID114814057
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene
SMILESCCCN(Cc1ccccc1N)S(=O)(=O)NCCOC
InChIInChI=1S/C13H23N3O3S/c1-3-9-16(20(17,18)15-8-10-19-2)11-12-6-4-5-7-13(12)14/h4-7,15H,3,8-11,14H2,1-2H3
InChIKeyLLKUIUXRZWLHLK-UHFFFAOYSA-N
XLogP0.96
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-aminophenyl)methyl-propylsulfamoyl]propanoate
CID 61458329
2-[[2-methoxyethyl(propyl)amino]methyl]aniline
CID 43459932
N-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide
CID 63290024
1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene
CID 114804404
ethyl 2-[2-methoxyethylsulfamoyl(propyl)amino]acetate
CID 114816314
2-[(2-aminophenyl)methyl-propylamino]-N-(3-methoxypropyl)acetamide
CID 61486088
methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate
CID 63949117
1-amino-2-[ethyl(2-methoxyethylsulfamoyl)amino]ethane
CID 114813872
2-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]aniline
CID 54985082
1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene
CID 114813776
[2-aminoethyl(propylsulfamoyl)amino]methylbenzene
CID 114803646
N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
CID 43460402

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene?
The IUPAC name of 1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene (CID 114814057) is 1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene.
What is the SMILES notation for 1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene?
The canonical SMILES for 1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene is CCCN(Cc1ccccc1N)S(=O)(=O)NCCOC.
What is the InChIKey of 1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene?
The InChIKey is LLKUIUXRZWLHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-3-9-16(20(17,18)15-8-10-19-2)11-12-6-4-5-7-13(12)14/h4-7,15H,3,8-11,14H2,1-2H3.
What are the key properties of 1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene?
1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene has a molecular weight of 301.41 g/mol, XLogP of 0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene is sourced from PubChem (CID 114814057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).