2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate

C12H19NO6S2 — CID 91508105

IUPAC2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)C=CC=C(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C12H19NO6S2/c1-5-11(14)19-10-9-13(2)8-6-7-12(20(3,15)16)21(4,17)18/h5-8H,1,9-10H2,2-4H3
InChIKeyLERDPEQYOFKJCU-UHFFFAOYSA-N
MW337.42 g/mol
LogP0.09
Rot. Bonds8

About 2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate

2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate (PubChem CID 91508105) has the molecular formula C12H19NO6S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate
PubChem CID91508105
Molecular FormulaC12H19NO6S2
Molecular Weight337.42 g/mol
Exact Mass337.07
IUPAC Name2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)C=CC=C(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C12H19NO6S2/c1-5-11(14)19-10-9-13(2)8-6-7-12(20(3,15)16)21(4,17)18/h5-8H,1,9-10H2,2-4H3
InChIKeyLERDPEQYOFKJCU-UHFFFAOYSA-N
XLogP0.09
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate
CID 89168332
methyl 2-cyano-5-[methyl(2-prop-2-enoyloxyethyl)amino]penta-2,4-dienoate
CID 91281190
bromoethane;2-(dimethylamino)ethyl prop-2-enoate
CID 174957893
2-[bis(ethenyl)amino]ethyl prop-2-enoate
CID 87899384
2-aminoethyl prop-2-enoate;N,N-dimethylmethanamine
CID 172733974
2-[bis(methylamino)amino]ethyl prop-2-enoate
CID 150657470
CID 174984966
CID 174984966
2-aminoethyl prop-2-enoate;N,N-dimethylmethanamine;hydroiodide
CID 175248115
4-(dimethylamino)but-3-enyl prop-2-enoate
CID 141108396
N,N-di(propan-2-yl)propan-2-amine;propyl prop-2-enoate
CID 146373089
N,N-dimethylmethanamine;methyl hydrogen sulfate;propyl prop-2-enoate
CID 87758243
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate?
The IUPAC name of 2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate (CID 91508105) is 2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate?
The canonical SMILES for 2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate is C=CC(=O)OCCN(C)C=CC=C(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of 2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate?
The InChIKey is LERDPEQYOFKJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6S2/c1-5-11(14)19-10-9-13(2)8-6-7-12(20(3,15)16)21(4,17)18/h5-8H,1,9-10H2,2-4H3.
What are the key properties of 2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate?
2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate has a molecular weight of 337.42 g/mol, XLogP of 0.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate is sourced from PubChem (CID 91508105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).