2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine

C23H27FN6O2S — CID 67343398

About 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine

2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine (PubChem CID 67343398) has the molecular formula C23H27FN6O2S and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine.

Molecular Properties

• Compound Name: 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine
• PubChem CID: 67343398
• Molecular Formula: C23H27FN6O2S
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.19
• IUPAC Name: 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine
• SMILES: CCN1CC[C@@H](n2c(CCN)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)[C@@H](F)C1
• InChI: InChI=1S/C23H27FN6O2S/c1-2-28-12-10-20(18(24)15-28)30-21(8-11-25)27-19-14-26-23-17(22(19)30)9-13-29(23)33(31,32)16-6-4-3-5-7-16/h3-7,9,13-14,18,20H,2,8,10-12,15,25H2,1H3/t18-,20+/m0/s1
• InChIKey: OZQYJMCJDJDEQI-AZUAARDMSA-N
• XLogP: 2.73
• TPSA: 99.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine?

The IUPAC name of 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine (CID 67343398) is 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine.

What is the SMILES notation for 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine?

The canonical SMILES for 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine is CCN1CC[C@@H](n2c(CCN)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)[C@@H](F)C1.

What is the InChIKey of 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine?

The InChIKey is OZQYJMCJDJDEQI-AZUAARDMSA-N. The full InChI is InChI=1S/C23H27FN6O2S/c1-2-28-12-10-20(18(24)15-28)30-21(8-11-25)27-19-14-26-23-17(22(19)30)9-13-29(23)33(31,32)16-6-4-3-5-7-16/h3-7,9,13-14,18,20H,2,8,10-12,15,25H2,1H3/t18-,20+/m0/s1.

What are the key properties of 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine?

2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine has a molecular weight of 470.57 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine is sourced from PubChem (CID 67343398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).