ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate

C14H16N2O4S2 — CID 4653028

IUPACethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(NS(=O)(=O)c1ccc(C)cc1)SC
InChIInChI=1S/C14H16N2O4S2/c1-4-20-14(17)12(9-15)13(21-3)16-22(18,19)11-7-5-10(2)6-8-11/h5-8,16H,4H2,1-3H3
InChIKeyRHHFAQHGDDEUEZ-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.93
Rot. Bonds6

About ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate

ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate (PubChem CID 4653028) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
PubChem CID4653028
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Nameethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(NS(=O)(=O)c1ccc(C)cc1)SC
InChIInChI=1S/C14H16N2O4S2/c1-4-20-14(17)12(9-15)13(21-3)16-22(18,19)11-7-5-10(2)6-8-11/h5-8,16H,4H2,1-3H3
InChIKeyRHHFAQHGDDEUEZ-UHFFFAOYSA-N
XLogP1.93
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 110191958
ethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
CID 135052313
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
CID 4078500
2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid
CID 95929287
ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate
CID 131736126
ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate
CID 10834180
2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
CID 101122672
ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate
CID 43836129
ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate
CID 101155557
ethyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]acetate
CID 95561819

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate (CID 4653028) is ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate is CCOC(=O)C(C#N)=C(NS(=O)(=O)c1ccc(C)cc1)SC.
What is the InChIKey of ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate?
The InChIKey is RHHFAQHGDDEUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-4-20-14(17)12(9-15)13(21-3)16-22(18,19)11-7-5-10(2)6-8-11/h5-8,16H,4H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate?
ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate has a molecular weight of 340.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 4653028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).