methyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate

C12H13Cl2NO4S — CID 171152170

IUPACmethyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)C(=CN(C)C)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H13Cl2NO4S/c1-15(2)7-11(12(16)19-3)20(17,18)10-5-8(13)4-9(14)6-10/h4-7H,1-3H3
InChIKeyDBAGUVYLLBTKQR-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.34
Rot. Bonds4

About methyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate

methyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate (PubChem CID 171152170) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is methyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
PubChem CID171152170
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Namemethyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)C(=CN(C)C)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H13Cl2NO4S/c1-15(2)7-11(12(16)19-3)20(17,18)10-5-8(13)4-9(14)6-10/h4-7H,1-3H3
InChIKeyDBAGUVYLLBTKQR-UHFFFAOYSA-N
XLogP2.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate?
The IUPAC name of methyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate (CID 171152170) is methyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for methyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for methyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate is COC(=O)C(=CN(C)C)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate?
The InChIKey is DBAGUVYLLBTKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c1-15(2)7-11(12(16)19-3)20(17,18)10-5-8(13)4-9(14)6-10/h4-7H,1-3H3.
What are the key properties of methyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate?
methyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate has a molecular weight of 338.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 171152170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).