3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide

C13H21N3O3S — CID 76910468

IUPAC3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
SMILESCCN(CCC(N)=NO)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C13H21N3O3S/c1-4-16(8-7-13(14)15-17)20(18,19)12-6-5-10(2)9-11(12)3/h5-6,9,17H,4,7-8H2,1-3H3,(H2,14,15)
InChIKeySYRVOCIAAFVNSS-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.45
Rot. Bonds6

About 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide

3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide (PubChem CID 76910468) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
PubChem CID76910468
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
SMILESCCN(CCC(N)=NO)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C13H21N3O3S/c1-4-16(8-7-13(14)15-17)20(18,19)12-6-5-10(2)9-11(12)3/h5-6,9,17H,4,7-8H2,1-3H3,(H2,14,15)
InChIKeySYRVOCIAAFVNSS-UHFFFAOYSA-N
XLogP1.45
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.45
H-Bond Donors ≤ 52
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'}

Analyze 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide 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

3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911591
N-(2-aminoethyl)-N-ethyl-2,4-dimethylbenzenesulfonamide
CID 28707755
3-[(2-bromophenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
CID 54992954
3-[ethyl-(5-methylthiophen-2-yl)sulfonylamino]-N'-hydroxypropanimidamide
CID 54992517
2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid
CID 54900564
3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
CID 54992999
N-(2-aminoethyl)-N-butyl-2,4-dimethylbenzenesulfonamide
CID 63767520
N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide
CID 80672779
2-bromo-N-ethyl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 54878608
3-[dimethylsulfamoyl(ethyl)amino]-N'-hydroxypropanimidamide
CID 76910450
3-[ethyl-(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-N'-hydroxypropanimidamide
CID 76933286
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
CID 54992468

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide (CID 76910468) is 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide is CCN(CCC(N)=NO)S(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide?
The InChIKey is SYRVOCIAAFVNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-16(8-7-13(14)15-17)20(18,19)12-6-5-10(2)9-11(12)3/h5-6,9,17H,4,7-8H2,1-3H3,(H2,14,15).
What are the key properties of 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide?
3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide has a molecular weight of 299.40 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76910468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).