ethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate

C12H24N2O4S — CID 103241589

IUPACethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate
SMILESC=C(CNCCCN(CC)S(C)(=O)=O)C(=O)OCC
InChIInChI=1S/C12H24N2O4S/c1-5-14(19(4,16)17)9-7-8-13-10-11(3)12(15)18-6-2/h13H,3,5-10H2,1-2,4H3
InChIKeyZEFVJJZQLCUJGI-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.37
Rot. Bonds10

About ethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate

ethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate (PubChem CID 103241589) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is ethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate
PubChem CID103241589
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Nameethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate
SMILESC=C(CNCCCN(CC)S(C)(=O)=O)C(=O)OCC
InChIInChI=1S/C12H24N2O4S/c1-5-14(19(4,16)17)9-7-8-13-10-11(3)12(15)18-6-2/h13H,3,5-10H2,1-2,4H3
InChIKeyZEFVJJZQLCUJGI-UHFFFAOYSA-N
XLogP0.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate (CID 103241589) is ethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate is C=C(CNCCCN(CC)S(C)(=O)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate?
The InChIKey is ZEFVJJZQLCUJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-5-14(19(4,16)17)9-7-8-13-10-11(3)12(15)18-6-2/h13H,3,5-10H2,1-2,4H3.
What are the key properties of ethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate?
ethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate has a molecular weight of 292.40 g/mol, XLogP of 0.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate is sourced from PubChem (CID 103241589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).