3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide

C13H21N3O3S — CID 76947675

IUPAC3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide
SMILESCCC(CC(N)=NO)NS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H21N3O3S/c1-4-11(8-13(14)15-17)16-20(18,19)12-6-5-9(2)10(3)7-12/h5-7,11,16-17H,4,8H2,1-3H3,(H2,14,15)
InChIKeyYWAWCFVUVFQASL-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.50
Rot. Bonds6

About 3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide

3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide (PubChem CID 76947675) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide
PubChem CID76947675
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide
SMILESCCC(CC(N)=NO)NS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H21N3O3S/c1-4-11(8-13(14)15-17)16-20(18,19)12-6-5-9(2)10(3)7-12/h5-7,11,16-17H,4,8H2,1-3H3,(H2,14,15)
InChIKeyYWAWCFVUVFQASL-UHFFFAOYSA-N
XLogP1.50
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-3-(1H-pyrazol-4-ylsulfonylamino)pentanimidamide
CID 76947951
N'-hydroxy-3-(1H-pyrazol-5-ylsulfonylamino)pentanimidamide
CID 102693859
3-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-N'-hydroxypentanimidamide
CID 103089471
3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-N'-hydroxypentanimidamide
CID 55101688
N'-hydroxy-3-[(2-methylpyrazol-3-yl)sulfonylamino]pentanimidamide
CID 104710482
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
3,4-dimethyl-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 8893165
4-methyl-3-(methylaminomethyl)-N-pentan-3-ylbenzenesulfonamide
CID 106032169
5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107216134
N-[(2R)-1-hydroxybutan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 51697625
3-[(2,4-dimethylphenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 76934654
N-(2-ethylbutyl)-3,4-dimethylbenzenesulfonamide
CID 84512808

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide?
The IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide (CID 76947675) is 3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide?
The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide is CCC(CC(N)=NO)NS(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide?
The InChIKey is YWAWCFVUVFQASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-11(8-13(14)15-17)16-20(18,19)12-6-5-9(2)10(3)7-12/h5-7,11,16-17H,4,8H2,1-3H3,(H2,14,15).
What are the key properties of 3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide?
3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide has a molecular weight of 299.40 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide is sourced from PubChem (CID 76947675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).