2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide

C13H21N3O3S — CID 61107191

IUPAC2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide
SMILESCCCCN(CC(N)=O)S(=O)(=O)c1cc(C)cc(N)c1
InChIInChI=1S/C13H21N3O3S/c1-3-4-5-16(9-13(15)17)20(18,19)12-7-10(2)6-11(14)8-12/h6-8H,3-5,9,14H2,1-2H3,(H2,15,17)
InChIKeyPGQROXAXSRJPMB-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.85
Rot. Bonds7

About 2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide

2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide (PubChem CID 61107191) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide.

Molecular Properties

Compound Name2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide
PubChem CID61107191
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide
SMILESCCCCN(CC(N)=O)S(=O)(=O)c1cc(C)cc(N)c1
InChIInChI=1S/C13H21N3O3S/c1-3-4-5-16(9-13(15)17)20(18,19)12-7-10(2)6-11(14)8-12/h6-8H,3-5,9,14H2,1-2H3,(H2,15,17)
InChIKeyPGQROXAXSRJPMB-UHFFFAOYSA-N
XLogP0.85
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-amino-5-fluorophenyl)sulfonyl-butylamino]acetamide
CID 63322009
2-[(3-amino-5-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide
CID 61115052
2-[(5-amino-2,3-dimethylphenyl)sulfonyl-butylamino]acetamide
CID 61106635
2-[(4-aminothiophen-2-yl)sulfonyl-butylamino]acetamide
CID 61299792
2-[(4-bromophenyl)sulfonyl-butylamino]acetamide
CID 47204425
2-[butyl-(3-sulfamoylphenyl)sulfonylamino]acetamide
CID 55702921
2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-butylamino]acetamide
CID 106919288
2-[butyl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetamide
CID 80711575
methyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate
CID 55702922
3-amino-N-ethyl-N,5-dimethylbenzenesulfonamide
CID 43263056
2-[(2-amino-5-fluorophenyl)sulfonyl-butylamino]acetamide
CID 61105509
2-[butyl-(5-fluoro-2-methylphenyl)sulfonylamino]acetamide
CID 47064825

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide?
The IUPAC name of 2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide (CID 61107191) is 2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide.
What is the SMILES notation for 2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide?
The canonical SMILES for 2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide is CCCCN(CC(N)=O)S(=O)(=O)c1cc(C)cc(N)c1.
What is the InChIKey of 2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide?
The InChIKey is PGQROXAXSRJPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-3-4-5-16(9-13(15)17)20(18,19)12-7-10(2)6-11(14)8-12/h6-8H,3-5,9,14H2,1-2H3,(H2,15,17).
What are the key properties of 2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide?
2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide has a molecular weight of 299.40 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide is sourced from PubChem (CID 61107191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).