N-[[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-hydroxypiperidin-4-yl]methylidene]benzenesulfonamide

C27H27N7O4S — CID 164854613

About N-[[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-hydroxypiperidin-4-yl]methylidene]benzenesulfonamide

N-[[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-hydroxypiperidin-4-yl]methylidene]benzenesulfonamide (PubChem CID 164854613) has the molecular formula C27H27N7O4S and a molecular weight of 545.63 g/mol. Its IUPAC name is N-[[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-hydroxypiperidin-4-yl]methylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-hydroxypiperidin-4-yl]methylidene]benzenesulfonamide
• PubChem CID: 164854613
• Molecular Formula: C27H27N7O4S
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.18
• IUPAC Name: N-[[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-hydroxypiperidin-4-yl]methylidene]benzenesulfonamide
• SMILES: CCOc1cc(-c2ccc(N3CCC(O)(C=NS(=O)(=O)c4ccccc4)CC3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C27H27N7O4S/c1-2-38-20-14-22(25-23-16-29-31-26(23)32-34(25)17-20)19-8-9-24(28-15-19)33-12-10-27(35,11-13-33)18-30-39(36,37)21-6-4-3-5-7-21/h3-9,14-18,35H,2,10-13H2,1H3,(H,31,32)
• InChIKey: XZPLXXGKFLCCLC-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 138.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-hydroxypiperidin-4-yl]methylidene]benzenesulfonamide?

The IUPAC name of N-[[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-hydroxypiperidin-4-yl]methylidene]benzenesulfonamide (CID 164854613) is N-[[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-hydroxypiperidin-4-yl]methylidene]benzenesulfonamide.

What is the SMILES notation for N-[[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-hydroxypiperidin-4-yl]methylidene]benzenesulfonamide?

The canonical SMILES for N-[[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-hydroxypiperidin-4-yl]methylidene]benzenesulfonamide is CCOc1cc(-c2ccc(N3CCC(O)(C=NS(=O)(=O)c4ccccc4)CC3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of N-[[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-hydroxypiperidin-4-yl]methylidene]benzenesulfonamide?

The InChIKey is XZPLXXGKFLCCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O4S/c1-2-38-20-14-22(25-23-16-29-31-26(23)32-34(25)17-20)19-8-9-24(28-15-19)33-12-10-27(35,11-13-33)18-30-39(36,37)21-6-4-3-5-7-21/h3-9,14-18,35H,2,10-13H2,1H3,(H,31,32).

What are the key properties of N-[[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-hydroxypiperidin-4-yl]methylidene]benzenesulfonamide?

N-[[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-hydroxypiperidin-4-yl]methylidene]benzenesulfonamide has a molecular weight of 545.63 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-hydroxypiperidin-4-yl]methylidene]benzenesulfonamide is sourced from PubChem (CID 164854613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).