2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide

C19H21N3O5S — CID 171363350

About 2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide

2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide (PubChem CID 171363350) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide
• PubChem CID: 171363350
• Molecular Formula: C19H21N3O5S
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.12
• IUPAC Name: 2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide
• SMILES: NC(=O)COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C19H21N3O5S/c20-18(23)12-27-15-4-6-16(7-5-15)28(25,26)21-9-13-8-14(11-21)17-2-1-3-19(24)22(17)10-13/h1-7,13-14H,8-12H2,(H2,20,23)/t13-,14+/m1/s1
• InChIKey: SNKSAYSDBLEHSJ-KGLIPLIRSA-N
• XLogP: 0.52
• TPSA: 111.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide?

The IUPAC name of 2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide (CID 171363350) is 2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide.

What is the SMILES notation for 2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide?

The canonical SMILES for 2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide is NC(=O)COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of 2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide?

The InChIKey is SNKSAYSDBLEHSJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H21N3O5S/c20-18(23)12-27-15-4-6-16(7-5-15)28(25,26)21-9-13-8-14(11-21)17-2-1-3-19(24)22(17)10-13/h1-7,13-14H,8-12H2,(H2,20,23)/t13-,14+/m1/s1.

What are the key properties of 2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide?

2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide has a molecular weight of 403.46 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide is sourced from PubChem (CID 171363350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).