[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate

C28H29N5O5S2 — CID 87364630

About [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate

[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate (PubChem CID 87364630) has the molecular formula C28H29N5O5S2 and a molecular weight of 579.70 g/mol. Its IUPAC name is [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate.

Molecular Properties

• Compound Name: [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate
• PubChem CID: 87364630
• Molecular Formula: C28H29N5O5S2
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.16
• IUPAC Name: [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate
• SMILES: CS(=O)(=O)OC(c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1)C1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C28H29N5O5S2/c1-39(34,35)38-26(21-12-15-32(16-13-21)19-20-8-4-2-5-9-20)27-30-24-18-29-28-23(25(24)31-27)14-17-33(28)40(36,37)22-10-6-3-7-11-22/h2-11,14,17-18,21,26H,12-13,15-16,19H2,1H3,(H,30,31)
• InChIKey: JLIGXLJRJGFIOU-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 127.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate?

The IUPAC name of [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate (CID 87364630) is [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate.

What is the SMILES notation for [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate?

The canonical SMILES for [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate is CS(=O)(=O)OC(c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1)C1CCN(Cc2ccccc2)CC1.

What is the InChIKey of [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate?

The InChIKey is JLIGXLJRJGFIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S2/c1-39(34,35)38-26(21-12-15-32(16-13-21)19-20-8-4-2-5-9-20)27-30-24-18-29-28-23(25(24)31-27)14-17-33(28)40(36,37)22-10-6-3-7-11-22/h2-11,14,17-18,21,26H,12-13,15-16,19H2,1H3,(H,30,31).

What are the key properties of [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate?

[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate has a molecular weight of 579.70 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate is sourced from PubChem (CID 87364630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).