3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile

C24H21N3O3S — CID 163072804

About 3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile

3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile (PubChem CID 163072804) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
• PubChem CID: 163072804
• Molecular Formula: C24H21N3O3S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.13
• IUPAC Name: 3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(S(=O)(=O)c3ccccc3)C2)c1
• InChI: InChI=1S/C24H21N3O3S/c25-13-17-5-4-6-19(11-17)22-9-10-23-20-12-18(15-27(23)24(22)28)14-26(16-20)31(29,30)21-7-2-1-3-8-21/h1-11,18,20H,12,14-16H2/t18-,20-/m1/s1
• InChIKey: RPQIHDLXGMNVJS-UYAOXDASSA-N
• XLogP: 3.19
• TPSA: 83.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?

The IUPAC name of 3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile (CID 163072804) is 3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile.

What is the SMILES notation for 3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?

The canonical SMILES for 3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile is N#Cc1cccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(S(=O)(=O)c3ccccc3)C2)c1.

What is the InChIKey of 3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?

The InChIKey is RPQIHDLXGMNVJS-UYAOXDASSA-N. The full InChI is InChI=1S/C24H21N3O3S/c25-13-17-5-4-6-19(11-17)22-9-10-23-20-12-18(15-27(23)24(22)28)14-26(16-20)31(29,30)21-7-2-1-3-8-21/h1-11,18,20H,12,14-16H2/t18-,20-/m1/s1.

What are the key properties of 3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?

3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile has a molecular weight of 431.52 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile is sourced from PubChem (CID 163072804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).