1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene

C10H17N3O2S — CID 114958655

IUPAC1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene
SMILESCCCN(Cc1ccc(N)cc1)S(N)(=O)=O
InChIInChI=1S/C10H17N3O2S/c1-2-7-13(16(12,14)15)8-9-3-5-10(11)6-4-9/h3-6H,2,7-8,11H2,1H3,(H2,12,14,15)
InChIKeyNRSHOUFLDKJGBS-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.68
Rot. Bonds5

About 1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene

1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene (PubChem CID 114958655) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene.

Molecular Properties

Compound Name1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene
PubChem CID114958655
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene
SMILESCCCN(Cc1ccc(N)cc1)S(N)(=O)=O
InChIInChI=1S/C10H17N3O2S/c1-2-7-13(16(12,14)15)8-9-3-5-10(11)6-4-9/h3-6H,2,7-8,11H2,1H3,(H2,12,14,15)
InChIKeyNRSHOUFLDKJGBS-UHFFFAOYSA-N
XLogP0.68
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene?
The IUPAC name of 1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene (CID 114958655) is 1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene.
What is the SMILES notation for 1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene?
The canonical SMILES for 1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene is CCCN(Cc1ccc(N)cc1)S(N)(=O)=O.
What is the InChIKey of 1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene?
The InChIKey is NRSHOUFLDKJGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-2-7-13(16(12,14)15)8-9-3-5-10(11)6-4-9/h3-6H,2,7-8,11H2,1H3,(H2,12,14,15).
What are the key properties of 1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene?
1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene has a molecular weight of 243.33 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene is sourced from PubChem (CID 114958655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).