[[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate

C11H11Cl2NO5S — CID 88653291

IUPAC[[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate
SMILESCCOC(=O)ON=C(c1c(Cl)cccc1Cl)S(C)(=O)=O
InChIInChI=1S/C11H11Cl2NO5S/c1-3-18-11(15)19-14-10(20(2,16)17)9-7(12)5-4-6-8(9)13/h4-6H,3H2,1-2H3
InChIKeyMNCGEDPWEBJNKK-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.87
Rot. Bonds3

About [[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate

[[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate (PubChem CID 88653291) has the molecular formula C11H11Cl2NO5S and a molecular weight of 340.18 g/mol. Its IUPAC name is [[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate.

Molecular Properties

Compound Name[[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate
PubChem CID88653291
Molecular FormulaC11H11Cl2NO5S
Molecular Weight340.18 g/mol
Exact Mass338.97
IUPAC Name[[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate
SMILESCCOC(=O)ON=C(c1c(Cl)cccc1Cl)S(C)(=O)=O
InChIInChI=1S/C11H11Cl2NO5S/c1-3-18-11(15)19-14-10(20(2,16)17)9-7(12)5-4-6-8(9)13/h4-6H,3H2,1-2H3
InChIKeyMNCGEDPWEBJNKK-UHFFFAOYSA-N
XLogP2.87
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]amino] N-(4-methylphenyl)sulfonylcarbamate
CID 19742783
(4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate
CID 12832602
2-amino-1-(2-chloro-6-methylsulfonylphenyl)ethanone
CID 84706315
ethyl 3-(2,6-dichlorophenyl)-3-hydroxyprop-2-enoate
CID 169410059
ethyl 2-(2,3-dichloro-N-methylsulfonylanilino)acetate
CID 50892384
2-chloro-N'-ethoxy-6-fluorobenzenecarboximidamide
CID 82471702
[(Z)-[amino-(3,5-dichloro-2-hydroxyphenyl)methylidene]amino] ethyl carbonate
CID 137307483
(2-ethoxy-2-oxoethyl) 3-(2,3-dichlorophenyl)propanoate
CID 78877457
ethyl 2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 54960145
ethyl 3-chloro-2-chlorosulfonylbenzoate
CID 18434594
ethyl (2R)-2-bromo-3-(2,3-dichlorophenyl)propanoate
CID 2313836
ethyl 2-(2,6-dichlorophenoxy)propanoate
CID 13177850

Frequently Asked Questions

What is the IUPAC name of [[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate?
The IUPAC name of [[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate (CID 88653291) is [[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate.
What is the SMILES notation for [[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate?
The canonical SMILES for [[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate is CCOC(=O)ON=C(c1c(Cl)cccc1Cl)S(C)(=O)=O.
What is the InChIKey of [[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate?
The InChIKey is MNCGEDPWEBJNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO5S/c1-3-18-11(15)19-14-10(20(2,16)17)9-7(12)5-4-6-8(9)13/h4-6H,3H2,1-2H3.
What are the key properties of [[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate?
[[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate has a molecular weight of 340.18 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2,6-dichlorophenyl)-methylsulfonylmethylidene]amino] ethyl carbonate is sourced from PubChem (CID 88653291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).