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'}

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

1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene
CID 114804386
N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
CID 43460051
N-[(4-aminophenyl)methyl]-1,1-difluoro-N-propan-2-ylmethanesulfonamide
CID 43384019
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
1-amino-4-[[tert-butylsulfamoyl(methyl)amino]methyl]benzene
CID 114804346
1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene
CID 114814046
methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 43460059
1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea
CID 43458218
4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725915
1-amino-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]benzene
CID 114804344
4-[[bis(2-methylpropyl)amino]methyl]aniline
CID 23507481
N-[(4-aminophenyl)methyl]-N-ethyl-1,1-difluoromethanesulfonamide
CID 43458785

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).