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

C13H23N3O2S — CID 114804404

IUPAC1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene
SMILESCCCNS(=O)(=O)N(Cc1ccccc1N)C(C)C
InChIInChI=1S/C13H23N3O2S/c1-4-9-15-19(17,18)16(11(2)3)10-12-7-5-6-8-13(12)14/h5-8,11,15H,4,9-10,14H2,1-3H3
InChIKeyRXBJFMVLZXWXMC-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.72
Rot. Bonds7

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

1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene (PubChem CID 114804404) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene.

Molecular Properties

Compound Name1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene
PubChem CID114804404
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene
SMILESCCCNS(=O)(=O)N(Cc1ccccc1N)C(C)C
InChIInChI=1S/C13H23N3O2S/c1-4-9-15-19(17,18)16(11(2)3)10-12-7-5-6-8-13(12)14/h5-8,11,15H,4,9-10,14H2,1-3H3
InChIKeyRXBJFMVLZXWXMC-UHFFFAOYSA-N
XLogP1.72
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
CID 43460402
N-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide
CID 82838670
1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene
CID 114814057
N-[(2-aminophenyl)methyl]-N-propan-2-ylcyclopentanesulfonamide
CID 105360558
N-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide
CID 61457781
1-amino-2-[2-hydroxyethyl(propylsulfamoyl)amino]benzene
CID 114804521
methyl 2-[(2-aminophenyl)methyl-propylsulfamoyl]propanoate
CID 61458329
2-[2-amino-N-(propylsulfamoyl)anilino]acetic acid
CID 114804778
N-[(2-aminophenyl)methyl]-N-propan-2-ylpropanamide
CID 43460336
1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene
CID 114804386
1-(2-aminophenyl)-N-ethylmethanesulfonamide
CID 62021443
2-ethylaniline;sulfuric acid
CID 67820112

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene?
The IUPAC name of 1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene (CID 114804404) is 1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene.
What is the SMILES notation for 1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene?
The canonical SMILES for 1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene is CCCNS(=O)(=O)N(Cc1ccccc1N)C(C)C.
What is the InChIKey of 1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene?
The InChIKey is RXBJFMVLZXWXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-9-15-19(17,18)16(11(2)3)10-12-7-5-6-8-13(12)14/h5-8,11,15H,4,9-10,14H2,1-3H3.
What are the key properties of 1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene?
1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene has a molecular weight of 285.41 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene is sourced from PubChem (CID 114804404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).