prop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate

C12H13NO5S — CID 69229355

IUPACprop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate
SMILESC=CCOC(=O)c1ccc(C(N)=O)cc1S(C)(=O)=O
InChIInChI=1S/C12H13NO5S/c1-3-6-18-12(15)9-5-4-8(11(13)14)7-10(9)19(2,16)17/h3-5,7H,1,6H2,2H3,(H2,13,14)
InChIKeyLJKWNMFVZMAHAG-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.53
Rot. Bonds5

About prop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate

prop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate (PubChem CID 69229355) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is prop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate
PubChem CID69229355
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Nameprop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate
SMILESC=CCOC(=O)c1ccc(C(N)=O)cc1S(C)(=O)=O
InChIInChI=1S/C12H13NO5S/c1-3-6-18-12(15)9-5-4-8(11(13)14)7-10(9)19(2,16)17/h3-5,7H,1,6H2,2H3,(H2,13,14)
InChIKeyLJKWNMFVZMAHAG-UHFFFAOYSA-N
XLogP0.53
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate?
The IUPAC name of prop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate (CID 69229355) is prop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate.
What is the SMILES notation for prop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate?
The canonical SMILES for prop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate is C=CCOC(=O)c1ccc(C(N)=O)cc1S(C)(=O)=O.
What is the InChIKey of prop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate?
The InChIKey is LJKWNMFVZMAHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-3-6-18-12(15)9-5-4-8(11(13)14)7-10(9)19(2,16)17/h3-5,7H,1,6H2,2H3,(H2,13,14).
What are the key properties of prop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate?
prop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate has a molecular weight of 283.31 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate is sourced from PubChem (CID 69229355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).