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

C22H22N2O3S2 — CID 162808879

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

(1R,9S)-5-(2-methylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162808879) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is (1R,9S)-5-(2-methylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-5-(2-methylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 162808879
• Molecular Formula: C22H22N2O3S2
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.11
• IUPAC Name: (1R,9S)-5-(2-methylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cc1ccccc1-c1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1
• InChI: InChI=1S/C22H22N2O3S2/c1-15-5-2-3-6-18(15)19-8-9-20-17-11-16(13-24(20)22(19)25)12-23(14-17)29(26,27)21-7-4-10-28-21/h2-10,16-17H,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: HTHLPCJPYRWTGU-IAGOWNOFSA-N
• XLogP: 3.69
• TPSA: 59.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,9S)-5-(2-methylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162808879) is (1R,9S)-5-(2-methylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1R,9S)-5-(2-methylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1ccccc1-c1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1.

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

The InChIKey is HTHLPCJPYRWTGU-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H22N2O3S2/c1-15-5-2-3-6-18(15)19-8-9-20-17-11-16(13-24(20)22(19)25)12-23(14-17)29(26,27)21-7-4-10-28-21/h2-10,16-17H,11-14H2,1H3/t16-,17-/m1/s1.

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

(1R,9S)-5-(2-methylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 426.56 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-(2-methylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162808879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).