(1R,9R)-11-thiophen-2-ylsulfonyl-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H19F3N2O3S2 — CID 11943510

About (1R,9R)-11-thiophen-2-ylsulfonyl-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-thiophen-2-ylsulfonyl-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11943510) has the molecular formula C22H19F3N2O3S2 and a molecular weight of 480.53 g/mol. Its IUPAC name is (1R,9R)-11-thiophen-2-ylsulfonyl-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-thiophen-2-ylsulfonyl-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 11943510
• Molecular Formula: C22H19F3N2O3S2
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.08
• IUPAC Name: (1R,9R)-11-thiophen-2-ylsulfonyl-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(-c2cccc(C(F)(F)F)c2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1
• InChI: InChI=1S/C22H19F3N2O3S2/c23-22(24,25)17-4-1-3-15(10-17)18-6-7-19-16-9-14(12-27(19)21(18)28)11-26(13-16)32(29,30)20-5-2-8-31-20/h1-8,10,14,16H,9,11-13H2/t14-,16+/m0/s1
• InChIKey: TWBLHZWLKXZAFS-GOEBONIOSA-N
• XLogP: 4.40
• TPSA: 59.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-thiophen-2-ylsulfonyl-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-11-thiophen-2-ylsulfonyl-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11943510) is (1R,9R)-11-thiophen-2-ylsulfonyl-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-11-thiophen-2-ylsulfonyl-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-11-thiophen-2-ylsulfonyl-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2cccc(C(F)(F)F)c2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1.

What is the InChIKey of (1R,9R)-11-thiophen-2-ylsulfonyl-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is TWBLHZWLKXZAFS-GOEBONIOSA-N. The full InChI is InChI=1S/C22H19F3N2O3S2/c23-22(24,25)17-4-1-3-15(10-17)18-6-7-19-16-9-14(12-27(19)21(18)28)11-26(13-16)32(29,30)20-5-2-8-31-20/h1-8,10,14,16H,9,11-13H2/t14-,16+/m0/s1.

What are the key properties of (1R,9R)-11-thiophen-2-ylsulfonyl-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-11-thiophen-2-ylsulfonyl-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 480.53 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-thiophen-2-ylsulfonyl-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11943510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).