[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate

C15H18N2O6S — CID 41238598

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C15H18N2O6S/c1-3-8-16-15(20)17-13(18)9-23-14(19)12-6-4-11(5-7-12)10-24(2,21)22/h3-7H,1,8-10H2,2H3,(H2,16,17,18,20)
InChIKeyVOORZKVWYXBCKT-UHFFFAOYSA-N
MW354.38 g/mol
LogP0.40
Rot. Bonds7

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 41238598) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate
PubChem CID41238598
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C15H18N2O6S/c1-3-8-16-15(20)17-13(18)9-23-14(19)12-6-4-11(5-7-12)10-24(2,21)22/h3-7H,1,8-10H2,2H3,(H2,16,17,18,20)
InChIKeyVOORZKVWYXBCKT-UHFFFAOYSA-N
XLogP0.40
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 41238915
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2635010
4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide
CID 9442194
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752892
[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 40550481
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753232
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] thiophene-3-carboxylate
CID 30402187
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-methoxyphenyl)acetate
CID 7705365
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2628699
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate
CID 2628119
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate
CID 2628667
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749316

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate (CID 41238598) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate is C=CCNC(=O)NC(=O)COC(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is VOORZKVWYXBCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-3-8-16-15(20)17-13(18)9-23-14(19)12-6-4-11(5-7-12)10-24(2,21)22/h3-7H,1,8-10H2,2H3,(H2,16,17,18,20).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 354.38 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 41238598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).