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

C12H21N3O2S — CID 114804386

IUPAC1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene
SMILESCCNS(=O)(=O)N(Cc1ccc(N)cc1)C(C)C
InChIInChI=1S/C12H21N3O2S/c1-4-14-18(16,17)15(10(2)3)9-11-5-7-12(13)8-6-11/h5-8,10,14H,4,9,13H2,1-3H3
InChIKeyCJYWCZLYRWXWTH-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.33
Rot. Bonds6

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

1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene (PubChem CID 114804386) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene.

Molecular Properties

Compound Name1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene
PubChem CID114804386
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene
SMILESCCNS(=O)(=O)N(Cc1ccc(N)cc1)C(C)C
InChIInChI=1S/C12H21N3O2S/c1-4-14-18(16,17)15(10(2)3)9-11-5-7-12(13)8-6-11/h5-8,10,14H,4,9,13H2,1-3H3
InChIKeyCJYWCZLYRWXWTH-UHFFFAOYSA-N
XLogP1.33
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.33
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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Related Compounds

1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene
CID 114804388
N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
CID 43460051
N-[(4-aminophenyl)methyl]-1,1-difluoro-N-propan-2-ylmethanesulfonamide
CID 43384019
1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene
CID 114814046
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
1-amino-4-[[tert-butylsulfamoyl(methyl)amino]methyl]benzene
CID 114804346
2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-ethylpropanamide
CID 43460140
4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725915
1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene
CID 114804404
1-amino-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]benzene
CID 114804344
N-[(4-aminophenyl)methyl]-N-ethyl-1,1-difluoromethanesulfonamide
CID 43458785
4-[[ethyl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725897

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene?
The IUPAC name of 1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene (CID 114804386) is 1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene.
What is the SMILES notation for 1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene?
The canonical SMILES for 1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene is CCNS(=O)(=O)N(Cc1ccc(N)cc1)C(C)C.
What is the InChIKey of 1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene?
The InChIKey is CJYWCZLYRWXWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-14-18(16,17)15(10(2)3)9-11-5-7-12(13)8-6-11/h5-8,10,14H,4,9,13H2,1-3H3.
What are the key properties of 1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene?
1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene has a molecular weight of 271.39 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene is sourced from PubChem (CID 114804386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).