[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate

C15H20N2O5S — CID 6057951

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C15H20N2O5S/c1-5-6-15(19)22-10-14(18)16-12-8-7-11(2)13(9-12)23(20,21)17(3)4/h5-9H,10H2,1-4H3,(H,16,18)/b6-5+
InChIKeyHFVLIUXJZKBBHA-AATRIKPKSA-N
MW340.40 g/mol
LogP1.30
Rot. Bonds6

About [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate (PubChem CID 6057951) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate
PubChem CID6057951
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C15H20N2O5S/c1-5-6-15(19)22-10-14(18)16-12-8-7-11(2)13(9-12)23(20,21)17(3)4/h5-9H,10H2,1-4H3,(H,16,18)/b6-5+
InChIKeyHFVLIUXJZKBBHA-AATRIKPKSA-N
XLogP1.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
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 [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate (CID 6057951) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is HFVLIUXJZKBBHA-AATRIKPKSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-5-6-15(19)22-10-14(18)16-12-8-7-11(2)13(9-12)23(20,21)17(3)4/h5-9H,10H2,1-4H3,(H,16,18)/b6-5+.
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 340.40 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 6057951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).