5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C21H21N3O3S — CID 91632468

IUPAC5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=c1c2c(nc3ccccn13)CCN(S(=O)(=O)c1ccc3c(c1)CCCC3)C2
InChIInChI=1S/C21H21N3O3S/c25-21-18-14-23(12-10-19(18)22-20-7-3-4-11-24(20)21)28(26,27)17-9-8-15-5-1-2-6-16(15)13-17/h3-4,7-9,11,13H,1-2,5-6,10,12,14H2
InChIKeyCHMSOEJRTWJARK-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.32
Rot. Bonds2

About 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632468) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632468
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=c1c2c(nc3ccccn13)CCN(S(=O)(=O)c1ccc3c(c1)CCCC3)C2
InChIInChI=1S/C21H21N3O3S/c25-21-18-14-23(12-10-19(18)22-20-7-3-4-11-24(20)21)28(26,27)17-9-8-15-5-1-2-6-16(15)13-17/h3-4,7-9,11,13H,1-2,5-6,10,12,14H2
InChIKeyCHMSOEJRTWJARK-UHFFFAOYSA-N
XLogP2.32
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632468) is 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=c1c2c(nc3ccccn13)CCN(S(=O)(=O)c1ccc3c(c1)CCCC3)C2.
What is the InChIKey of 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is CHMSOEJRTWJARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-21-18-14-23(12-10-19(18)22-20-7-3-4-11-24(20)21)28(26,27)17-9-8-15-5-1-2-6-16(15)13-17/h3-4,7-9,11,13H,1-2,5-6,10,12,14H2.
What are the key properties of 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 395.48 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).