N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide

C21H22FN3O5S — CID 95100569

About N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide

N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide (PubChem CID 95100569) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide
• PubChem CID: 95100569
• Molecular Formula: C21H22FN3O5S
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.13
• IUPAC Name: N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide
• SMILES: O=C(NCC(=O)N1C[C@@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H](C1)O2)c1ccccc1
• InChI: InChI=1S/C21H22FN3O5S/c22-16-7-4-8-19(9-16)31(28,29)25-13-17-11-24(12-18(14-25)30-17)20(26)10-23-21(27)15-5-2-1-3-6-15/h1-9,17-18H,10-14H2,(H,23,27)/t17-,18+
• InChIKey: UCIBVLJZWSSVAM-HDICACEKSA-N
• XLogP: 0.86
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide?

The IUPAC name of N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide (CID 95100569) is N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide?

The canonical SMILES for N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide is O=C(NCC(=O)N1C[C@@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H](C1)O2)c1ccccc1.

What is the InChIKey of N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide?

The InChIKey is UCIBVLJZWSSVAM-HDICACEKSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c22-16-7-4-8-19(9-16)31(28,29)25-13-17-11-24(12-18(14-25)30-17)20(26)10-23-21(27)15-5-2-1-3-6-15/h1-9,17-18H,10-14H2,(H,23,27)/t17-,18+.

What are the key properties of N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide?

N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide has a molecular weight of 447.49 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 95100569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).