4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide

C22H32N2O3S — CID 98287722

About 4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide

4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide (PubChem CID 98287722) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
• PubChem CID: 98287722
• Molecular Formula: C22H32N2O3S
• Molecular Weight: 404.58 g/mol
• Exact Mass: 404.21
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
• SMILES: C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1C[C@H]2CC[C@H]1C2
• InChI: InChI=1S/C22H32N2O3S/c1-16(21-15-17-6-7-19(21)14-17)23-22(25)18-8-10-20(11-9-18)28(26,27)24-12-4-2-3-5-13-24/h8-11,16-17,19,21H,2-7,12-15H2,1H3,(H,23,25)/t16-,17-,19-,21+/m0/s1
• InChIKey: PQUOZOUCZAKGCV-MEZWHVQBSA-N
• XLogP: 3.81
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.58
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide (CID 98287722) is 4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide is C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1C[C@H]2CC[C@H]1C2.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide?

The InChIKey is PQUOZOUCZAKGCV-MEZWHVQBSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-16(21-15-17-6-7-19(21)14-17)23-22(25)18-8-10-20(11-9-18)28(26,27)24-12-4-2-3-5-13-24/h8-11,16-17,19,21H,2-7,12-15H2,1H3,(H,23,25)/t16-,17-,19-,21+/m0/s1.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide?

4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide has a molecular weight of 404.58 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide is sourced from PubChem (CID 98287722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).