ethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate

C15H18N2O6S2 — CID 89199510

IUPACethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate
SMILESC=C(NC(=O)c1cccc(OS(C)(=O)=O)c1)S/C(=C\N)C(=O)OCC
InChIInChI=1S/C15H18N2O6S2/c1-4-22-15(19)13(9-16)24-10(2)17-14(18)11-6-5-7-12(8-11)23-25(3,20)21/h5-9H,2,4,16H2,1,3H3,(H,17,18)/b13-9-
InChIKeyHSRBGOCQNDBKGX-LCYFTJDESA-N
MW386.45 g/mol
LogP1.32
Rot. Bonds8

About ethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate

ethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate (PubChem CID 89199510) has the molecular formula C15H18N2O6S2 and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate
PubChem CID89199510
Molecular FormulaC15H18N2O6S2
Molecular Weight386.45 g/mol
Exact Mass386.06
IUPAC Nameethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate
SMILESC=C(NC(=O)c1cccc(OS(C)(=O)=O)c1)S/C(=C\N)C(=O)OCC
InChIInChI=1S/C15H18N2O6S2/c1-4-22-15(19)13(9-16)24-10(2)17-14(18)11-6-5-7-12(8-11)23-25(3,20)21/h5-9H,2,4,16H2,1,3H3,(H,17,18)/b13-9-
InChIKeyHSRBGOCQNDBKGX-LCYFTJDESA-N
XLogP1.32
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate
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CID 3577559
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ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate
CID 69253409
lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate
CID 67153516
ethyl (Z)-3-ethoxy-2-(3-methoxybenzoyl)prop-2-enoate
CID 140765268
ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate
CID 129246974

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate (CID 89199510) is ethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate is C=C(NC(=O)c1cccc(OS(C)(=O)=O)c1)S/C(=C\N)C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate?
The InChIKey is HSRBGOCQNDBKGX-LCYFTJDESA-N. The full InChI is InChI=1S/C15H18N2O6S2/c1-4-22-15(19)13(9-16)24-10(2)17-14(18)11-6-5-7-12(8-11)23-25(3,20)21/h5-9H,2,4,16H2,1,3H3,(H,17,18)/b13-9-.
What are the key properties of ethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate?
ethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate has a molecular weight of 386.45 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate is sourced from PubChem (CID 89199510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).