4-fluoro-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide

C24H22FN3O4S — CID 98335055

About 4-fluoro-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide

4-fluoro-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide (PubChem CID 98335055) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
• PubChem CID: 98335055
• Molecular Formula: C24H22FN3O4S
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.13
• IUPAC Name: 4-fluoro-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
• SMILES: O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C24H22FN3O4S/c25-19-6-4-17(5-7-19)24(30)26-20-8-10-21(11-9-20)33(31,32)27-13-16-12-18(15-27)22-2-1-3-23(29)28(22)14-16/h1-11,16,18H,12-15H2,(H,26,30)/t16-,18-/m1/s1
• InChIKey: SWARATDWIPJEPZ-SJLPKXTDSA-N
• XLogP: 3.05
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide (CID 98335055) is 4-fluoro-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide.

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

The canonical SMILES for 4-fluoro-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide?

The InChIKey is SWARATDWIPJEPZ-SJLPKXTDSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c25-19-6-4-17(5-7-19)24(30)26-20-8-10-21(11-9-20)33(31,32)27-13-16-12-18(15-27)22-2-1-3-23(29)28(22)14-16/h1-11,16,18H,12-15H2,(H,26,30)/t16-,18-/m1/s1.

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

4-fluoro-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide has a molecular weight of 467.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide is sourced from PubChem (CID 98335055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).