N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide

C29H32N2O4S — CID 59770363

About N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide

N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide (PubChem CID 59770363) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide
• PubChem CID: 59770363
• Molecular Formula: C29H32N2O4S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.21
• IUPAC Name: N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cccc(/C=C2\c3ccccc3CCc3cc(OCCN4CCOCC4)ccc32)c1
• InChI: InChI=1S/C29H32N2O4S/c1-36(32,33)30-25-7-4-5-22(19-25)20-29-27-8-3-2-6-23(27)9-10-24-21-26(11-12-28(24)29)35-18-15-31-13-16-34-17-14-31/h2-8,11-12,19-21,30H,9-10,13-18H2,1H3/b29-20+
• InChIKey: RHYVHNIVXMOBJO-ZTKZIYFRSA-N
• XLogP: 4.46
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide (CID 59770363) is N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(/C=C2\c3ccccc3CCc3cc(OCCN4CCOCC4)ccc32)c1.

What is the InChIKey of N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide?

The InChIKey is RHYVHNIVXMOBJO-ZTKZIYFRSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-36(32,33)30-25-7-4-5-22(19-25)20-29-27-8-3-2-6-23(27)9-10-24-21-26(11-12-28(24)29)35-18-15-31-13-16-34-17-14-31/h2-8,11-12,19-21,30H,9-10,13-18H2,1H3/b29-20+.

What are the key properties of N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide?

N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide has a molecular weight of 504.65 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59770363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).