3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide

C12H18ClN3O3S — CID 76910621

IUPAC3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CC(C)C(N)=NO)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H18ClN3O3S/c1-3-16(8-9(2)12(14)15-17)20(18,19)11-6-4-5-10(13)7-11/h4-7,9,17H,3,8H2,1-2H3,(H2,14,15)
InChIKeyVCTPYJNZSWPDBR-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.73
Rot. Bonds6

About 3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide

3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 76910621) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID76910621
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC Name3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CC(C)C(N)=NO)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H18ClN3O3S/c1-3-16(8-9(2)12(14)15-17)20(18,19)11-6-4-5-10(13)7-11/h4-7,9,17H,3,8H2,1-2H3,(H2,14,15)
InChIKeyVCTPYJNZSWPDBR-UHFFFAOYSA-N
XLogP1.73
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.73
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'}

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Related Compounds

3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910660
3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
CID 54992999
3-[(4-bromophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910755
3-[ethyl-(5-fluoro-2-methylphenyl)sulfonylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910673
3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide
CID 43274039
N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-(3-chlorophenoxy)-N-methylpropanamide
CID 76937574
3-[ethyl(methylsulfonylmethylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 82843072
N,N-diethyl-3-(1-hydroxyethyl)benzenesulfonamide
CID 43507253
3-(diethylsulfamoyl)benzoyl chloride
CID 7730328
(3-chlorophenyl)-ethyl-imino-oxo-λ6-sulfane
CID 134690739
3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 142417239
2-[benzyl-(3-chlorophenyl)sulfonylamino]-N,N-diethylacetamide
CID 7917886

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide (CID 76910621) is 3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide is CCN(CC(C)C(N)=NO)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is VCTPYJNZSWPDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3S/c1-3-16(8-9(2)12(14)15-17)20(18,19)11-6-4-5-10(13)7-11/h4-7,9,17H,3,8H2,1-2H3,(H2,14,15).
What are the key properties of 3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 319.81 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 76910621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).