ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate

C20H20N2O5S — CID 7526497

IUPACethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIInChI=1S/C20H20N2O5S/c1-2-27-20(24)13-3-6-16(7-4-13)21-28(25,26)17-11-14-5-8-18(23)22-10-9-15(12-17)19(14)22/h3-4,6-7,11-12,21H,2,5,8-10H2,1H3
InChIKeyRVSBWYIWUIUUMW-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.50
Rot. Bonds5

About ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate

ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate (PubChem CID 7526497) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate
PubChem CID7526497
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nameethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIInChI=1S/C20H20N2O5S/c1-2-27-20(24)13-3-6-16(7-4-13)21-28(25,26)17-11-14-5-8-18(23)22-10-9-15(12-17)19(14)22/h3-4,6-7,11-12,21H,2,5,8-10H2,1H3
InChIKeyRVSBWYIWUIUUMW-UHFFFAOYSA-N
XLogP2.50
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzamide
CID 7526515
N-(4-ethoxyphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526394
ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
CID 116993198
N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide
CID 7527140
N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527025
2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 22584686
ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate
CID 8548834
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate
CID 7526479
ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate
CID 53182855
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate (CID 7526497) is ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1.
What is the InChIKey of ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate?
The InChIKey is RVSBWYIWUIUUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-2-27-20(24)13-3-6-16(7-4-13)21-28(25,26)17-11-14-5-8-18(23)22-10-9-15(12-17)19(14)22/h3-4,6-7,11-12,21H,2,5,8-10H2,1H3.
What are the key properties of ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate?
ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate has a molecular weight of 400.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate is sourced from PubChem (CID 7526497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).