N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylbutanimidamide

C12H14Cl2N2O2S — CID 70566201

IUPACN'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylbutanimidamide
SMILESCCCC(N)=NS(=O)(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O2S/c1-2-3-12(15)16-19(17,18)7-6-9-4-5-10(13)11(14)8-9/h4-8H,2-3H2,1H3,(H2,15,16)/b7-6+
InChIKeyIMFDECWYMBMWHK-VOTSOKGWSA-N
MW321.23 g/mol
LogP3.45
Rot. Bonds5

About N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylbutanimidamide

N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylbutanimidamide (PubChem CID 70566201) has the molecular formula C12H14Cl2N2O2S and a molecular weight of 321.23 g/mol. Its IUPAC name is N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylbutanimidamide.

Molecular Properties

Compound NameN'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylbutanimidamide
PubChem CID70566201
Molecular FormulaC12H14Cl2N2O2S
Molecular Weight321.23 g/mol
Exact Mass320.02
IUPAC NameN'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylbutanimidamide
SMILESCCCC(N)=NS(=O)(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O2S/c1-2-3-12(15)16-19(17,18)7-6-9-4-5-10(13)11(14)8-9/h4-8H,2-3H2,1H3,(H2,15,16)/b7-6+
InChIKeyIMFDECWYMBMWHK-VOTSOKGWSA-N
XLogP3.45
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylcyclopropanecarboximidamide
CID 23469632
N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]butanimidamide;hydrochloride
CID 23469646
N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylcyclopentanecarboximidamide
CID 70566852
N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylcyclobutanecarboximidamide
CID 23469548
N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylethanimidamide
CID 23469620
N-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonyl-N'-methylethanimidamide
CID 23469531
N'-[2-(3,4-dichlorophenyl)ethenyl]propanimidamide;hydrochloride
CID 74054388
2-(3,4-dichlorophenyl)ethenesulfonyl chloride;sulfur trioxide
CID 161252073
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]ethanimidamide;hydrochloride
CID 23469591
N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]-3-methylbutanimidamide
CID 23469608
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76929626

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylbutanimidamide?
The IUPAC name of N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylbutanimidamide (CID 70566201) is N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylbutanimidamide.
What is the SMILES notation for N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylbutanimidamide?
The canonical SMILES for N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylbutanimidamide is CCCC(N)=NS(=O)(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylbutanimidamide?
The InChIKey is IMFDECWYMBMWHK-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H14Cl2N2O2S/c1-2-3-12(15)16-19(17,18)7-6-9-4-5-10(13)11(14)8-9/h4-8H,2-3H2,1H3,(H2,15,16)/b7-6+.
What are the key properties of N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylbutanimidamide?
N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylbutanimidamide has a molecular weight of 321.23 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonylbutanimidamide is sourced from PubChem (CID 70566201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).