methyl 3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate

C20H18N2O4S — CID 177315134

About methyl 3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate

methyl 3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate (PubChem CID 177315134) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate
• PubChem CID: 177315134
• Molecular Formula: C20H18N2O4S
• Molecular Weight: 382.44 g/mol
• Exact Mass: 382.10
• IUPAC Name: methyl 3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate
• SMILES: COC(=O)c1cn(S(=O)(=O)c2cccnc2)c2c1CCCc1ccccc1-2
• InChI: InChI=1S/C20H18N2O4S/c1-26-20(23)18-13-22(27(24,25)15-8-5-11-21-12-15)19-16-9-3-2-6-14(16)7-4-10-17(18)19/h2-3,5-6,8-9,11-13H,4,7,10H2,1H3
• InChIKey: QKVHEORTKZXAHI-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 78.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.44
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate?

The IUPAC name of methyl 3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate (CID 177315134) is methyl 3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate.

What is the SMILES notation for methyl 3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate?

The canonical SMILES for methyl 3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate is COC(=O)c1cn(S(=O)(=O)c2cccnc2)c2c1CCCc1ccccc1-2.

What is the InChIKey of methyl 3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate?

The InChIKey is QKVHEORTKZXAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-26-20(23)18-13-22(27(24,25)15-8-5-11-21-12-15)19-16-9-3-2-6-14(16)7-4-10-17(18)19/h2-3,5-6,8-9,11-13H,4,7,10H2,1H3.

What are the key properties of methyl 3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate?

methyl 3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate is sourced from PubChem (CID 177315134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).