1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene

C13H23N3O2S — CID 114804388

IUPAC1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene
SMILESCC(C)NS(=O)(=O)N(Cc1ccc(N)cc1)C(C)C
InChIInChI=1S/C13H23N3O2S/c1-10(2)15-19(17,18)16(11(3)4)9-12-5-7-13(14)8-6-12/h5-8,10-11,15H,9,14H2,1-4H3
InChIKeyYFGOWFGMHGJSRQ-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.72
Rot. Bonds6

About 1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene

1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene (PubChem CID 114804388) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene.

Molecular Properties

Compound Name1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene
PubChem CID114804388
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene
SMILESCC(C)NS(=O)(=O)N(Cc1ccc(N)cc1)C(C)C
InChIInChI=1S/C13H23N3O2S/c1-10(2)15-19(17,18)16(11(3)4)9-12-5-7-13(14)8-6-12/h5-8,10-11,15H,9,14H2,1-4H3
InChIKeyYFGOWFGMHGJSRQ-UHFFFAOYSA-N
XLogP1.72
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.72
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-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene?
The IUPAC name of 1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene (CID 114804388) is 1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene.
What is the SMILES notation for 1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene?
The canonical SMILES for 1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene is CC(C)NS(=O)(=O)N(Cc1ccc(N)cc1)C(C)C.
What is the InChIKey of 1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene?
The InChIKey is YFGOWFGMHGJSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-10(2)15-19(17,18)16(11(3)4)9-12-5-7-13(14)8-6-12/h5-8,10-11,15H,9,14H2,1-4H3.
What are the key properties of 1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene?
1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene has a molecular weight of 285.41 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene is sourced from PubChem (CID 114804388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).