3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide

C12H17Cl2N3O3S — CID 76910660

IUPAC3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CC(C)C(N)=NO)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H17Cl2N3O3S/c1-3-17(7-8(2)12(15)16-18)21(19,20)11-6-9(13)4-5-10(11)14/h4-6,8,18H,3,7H2,1-2H3,(H2,15,16)
InChIKeyULKXGIKIIJLTHP-UHFFFAOYSA-N
MW354.26 g/mol
LogP2.39
Rot. Bonds6

About 3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide

3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 76910660) has the molecular formula C12H17Cl2N3O3S and a molecular weight of 354.26 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID76910660
Molecular FormulaC12H17Cl2N3O3S
Molecular Weight354.26 g/mol
Exact Mass353.04
IUPAC Name3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CC(C)C(N)=NO)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H17Cl2N3O3S/c1-3-17(7-8(2)12(15)16-18)21(19,20)11-6-9(13)4-5-10(11)14/h4-6,8,18H,3,7H2,1-2H3,(H2,15,16)
InChIKeyULKXGIKIIJLTHP-UHFFFAOYSA-N
XLogP2.39
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide (CID 76910660) is 3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide is CCN(CC(C)C(N)=NO)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is ULKXGIKIIJLTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N3O3S/c1-3-17(7-8(2)12(15)16-18)21(19,20)11-6-9(13)4-5-10(11)14/h4-6,8,18H,3,7H2,1-2H3,(H2,15,16).
What are the key properties of 3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 354.26 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 76910660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).