methyl 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enoate

C12H15NO4S — CID 66724310

IUPACmethyl 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)C(=CN(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-13(2)9-11(12(14)17-3)18(15,16)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyWNTQMFVAHQHLSK-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.04
Rot. Bonds4

About methyl 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enoate

methyl 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 66724310) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enoate
PubChem CID66724310
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)C(=CN(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-13(2)9-11(12(14)17-3)18(15,16)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyWNTQMFVAHQHLSK-UHFFFAOYSA-N
XLogP1.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.04
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-(benzenesulfonyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of methyl 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enoate (CID 66724310) is methyl 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enoate is COC(=O)C(=CN(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is WNTQMFVAHQHLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-13(2)9-11(12(14)17-3)18(15,16)10-7-5-4-6-8-10/h4-9H,1-3H3.
What are the key properties of methyl 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enoate?
methyl 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 269.32 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 66724310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).