3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C21H21NO4S — CID 1045253

IUPAC3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCCOc1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)cc1OCC
InChIInChI=1S/C21H21NO4S/c1-3-25-18-12-11-15(13-19(18)26-4-2)14-22-17-9-5-7-16-8-6-10-20(21(16)17)27(22,23)24/h5-13H,3-4,14H2,1-2H3
InChIKeyAYEGOCAMUVSJES-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.35
Rot. Bonds6

About 3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 1045253) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID1045253
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCCOc1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)cc1OCC
InChIInChI=1S/C21H21NO4S/c1-3-25-18-12-11-15(13-19(18)26-4-2)14-22-17-9-5-7-16-8-6-10-20(21(16)17)27(22,23)24/h5-13H,3-4,14H2,1-2H3
InChIKeyAYEGOCAMUVSJES-UHFFFAOYSA-N
XLogP4.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 1045253) is 3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is CCOc1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)cc1OCC.
What is the InChIKey of 3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is AYEGOCAMUVSJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-3-25-18-12-11-15(13-19(18)26-4-2)14-22-17-9-5-7-16-8-6-10-20(21(16)17)27(22,23)24/h5-13H,3-4,14H2,1-2H3.
What are the key properties of 3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 383.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-diethoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 1045253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).