ethyl 4-carbamoyl-2-methylsulfonylbenzoate

C11H13NO5S — CID 69229545

IUPACethyl 4-carbamoyl-2-methylsulfonylbenzoate
SMILESCCOC(=O)c1ccc(C(N)=O)cc1S(C)(=O)=O
InChIInChI=1S/C11H13NO5S/c1-3-17-11(14)8-5-4-7(10(12)13)6-9(8)18(2,15)16/h4-6H,3H2,1-2H3,(H2,12,13)
InChIKeyXZFXKRNMFWNVBJ-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.37
Rot. Bonds4

About ethyl 4-carbamoyl-2-methylsulfonylbenzoate

ethyl 4-carbamoyl-2-methylsulfonylbenzoate (PubChem CID 69229545) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is ethyl 4-carbamoyl-2-methylsulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-2-methylsulfonylbenzoate
PubChem CID69229545
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Nameethyl 4-carbamoyl-2-methylsulfonylbenzoate
SMILESCCOC(=O)c1ccc(C(N)=O)cc1S(C)(=O)=O
InChIInChI=1S/C11H13NO5S/c1-3-17-11(14)8-5-4-7(10(12)13)6-9(8)18(2,15)16/h4-6H,3H2,1-2H3,(H2,12,13)
InChIKeyXZFXKRNMFWNVBJ-UHFFFAOYSA-N
XLogP0.37
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-(methylsulfonamidomethyl)-2-sulfamoylbenzoate
CID 17937780
N-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide
CID 10826824
Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate
CID 5062203
Methyl 2-[(benzoylamino)sulfonyl]benzoate
CID 753816
Methyl 2-chlorosulfonyl-4-(methanesulfonylaminomethyl) benzoate
CID 22494947
1-(6-Carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate
CID 10761876
Methyl 3-[(2-fluorobenzoyl)sulfamoyl]benzoate
CID 53586948
Methyl 3-methylsulfonyl-4-trifluoromethylbenzoate
CID 10708002
Methyl 2-fluoro-4-methyl-5-methylsulfonylbenzoate
CID 18937131
Methyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate
CID 18937140
Methyl 3-methylsulfonyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate
CID 53952402
Methyl 4-(difluoromethyl)-3-methylsulfonylbenzoate
CID 67628690

Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-2-methylsulfonylbenzoate?
The IUPAC name of ethyl 4-carbamoyl-2-methylsulfonylbenzoate (CID 69229545) is ethyl 4-carbamoyl-2-methylsulfonylbenzoate.
What is the SMILES notation for ethyl 4-carbamoyl-2-methylsulfonylbenzoate?
The canonical SMILES for ethyl 4-carbamoyl-2-methylsulfonylbenzoate is CCOC(=O)c1ccc(C(N)=O)cc1S(C)(=O)=O.
What is the InChIKey of ethyl 4-carbamoyl-2-methylsulfonylbenzoate?
The InChIKey is XZFXKRNMFWNVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-3-17-11(14)8-5-4-7(10(12)13)6-9(8)18(2,15)16/h4-6H,3H2,1-2H3,(H2,12,13).
What are the key properties of ethyl 4-carbamoyl-2-methylsulfonylbenzoate?
ethyl 4-carbamoyl-2-methylsulfonylbenzoate has a molecular weight of 271.29 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-2-methylsulfonylbenzoate is sourced from PubChem (CID 69229545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).