12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C19H20N4O3S — CID 53183850

IUPAC12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc[nH]n13)CN(S(=O)(=O)c1ccc3c(c1)CCCC3)CC2
InChIInChI=1S/C19H20N4O3S/c24-19-16-8-10-22(12-17(16)21-18-7-9-20-23(18)19)27(25,26)15-6-5-13-3-1-2-4-14(13)11-15/h5-7,9,11,20H,1-4,8,10,12H2
InChIKeyKJMPXJVHSJQWCS-UHFFFAOYSA-N
MW384.46 g/mol
LogP1.65
Rot. Bonds2

About 12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183850) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183850
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc[nH]n13)CN(S(=O)(=O)c1ccc3c(c1)CCCC3)CC2
InChIInChI=1S/C19H20N4O3S/c24-19-16-8-10-22(12-17(16)21-18-7-9-20-23(18)19)27(25,26)15-6-5-13-3-1-2-4-14(13)11-15/h5-7,9,11,20H,1-4,8,10,12H2
InChIKeyKJMPXJVHSJQWCS-UHFFFAOYSA-N
XLogP1.65
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183850) is 12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc[nH]n13)CN(S(=O)(=O)c1ccc3c(c1)CCCC3)CC2.
What is the InChIKey of 12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is KJMPXJVHSJQWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c24-19-16-8-10-22(12-17(16)21-18-7-9-20-23(18)19)27(25,26)15-6-5-13-3-1-2-4-14(13)11-15/h5-7,9,11,20H,1-4,8,10,12H2.
What are the key properties of 12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 384.46 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).