1,1,1-trifluoro-N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide

C15H16F3N5O3S — CID 24803388

About 1,1,1-trifluoro-N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide

1,1,1-trifluoro-N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide (PubChem CID 24803388) has the molecular formula C15H16F3N5O3S and a molecular weight of 403.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide
• PubChem CID: 24803388
• Molecular Formula: C15H16F3N5O3S
• Molecular Weight: 403.39 g/mol
• Exact Mass: 403.09
• IUPAC Name: 1,1,1-trifluoro-N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide
• SMILES: CCCc1nc(C)c2c(NS(=O)(=O)C(F)(F)F)nc3ccc(OC)nc3n12
• InChI: InChI=1S/C15H16F3N5O3S/c1-4-5-10-19-8(2)12-13(22-27(24,25)15(16,17)18)20-9-6-7-11(26-3)21-14(9)23(10)12/h6-7H,4-5H2,1-3H3,(H,20,22)
• InChIKey: XQJWKDXYEXGJLE-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.39
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide (CID 24803388) is 1,1,1-trifluoro-N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide is CCCc1nc(C)c2c(NS(=O)(=O)C(F)(F)F)nc3ccc(OC)nc3n12.

What is the InChIKey of 1,1,1-trifluoro-N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide?

The InChIKey is XQJWKDXYEXGJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O3S/c1-4-5-10-19-8(2)12-13(22-27(24,25)15(16,17)18)20-9-6-7-11(26-3)21-14(9)23(10)12/h6-7H,4-5H2,1-3H3,(H,20,22).

What are the key properties of 1,1,1-trifluoro-N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide?

1,1,1-trifluoro-N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide has a molecular weight of 403.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide is sourced from PubChem (CID 24803388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).