6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C19H16N4O4S — CID 146154486

IUPAC6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCS(=O)(=O)NC(=O)c1cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIInChI=1S/C19H16N4O4S/c1-28(26,27)21-18(24)15-11-14-17(23(15)12-13-7-3-2-4-8-13)20-16-9-5-6-10-22(16)19(14)25/h2-11H,12H2,1H3,(H,21,24)
InChIKeyCJAYBJCAPOBXNV-UHFFFAOYSA-N
MW396.43 g/mol
LogP1.39
Rot. Bonds4

About 6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 146154486) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID146154486
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCS(=O)(=O)NC(=O)c1cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIInChI=1S/C19H16N4O4S/c1-28(26,27)21-18(24)15-11-14-17(23(15)12-13-7-3-2-4-8-13)20-16-9-5-6-10-22(16)19(14)25/h2-11H,12H2,1H3,(H,21,24)
InChIKeyCJAYBJCAPOBXNV-UHFFFAOYSA-N
XLogP1.39
TPSA102.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of 6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 146154486) is 6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for 6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for 6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is CS(=O)(=O)NC(=O)c1cc2c(=O)n3ccccc3nc2n1Cc1ccccc1.
What is the InChIKey of 6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is CJAYBJCAPOBXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-28(26,27)21-18(24)15-11-14-17(23(15)12-13-7-3-2-4-8-13)20-16-9-5-6-10-22(16)19(14)25/h2-11H,12H2,1H3,(H,21,24).
What are the key properties of 6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 146154486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).