N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide

C25H25NO3S — CID 72556948

About N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide

N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide (PubChem CID 72556948) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
• PubChem CID: 72556948
• Molecular Formula: C25H25NO3S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.16
• IUPAC Name: N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
• SMILES: COc1ccc2c(c1)CCc1cc(C)ccc1C2=Cc1cccc(NS(C)(=O)=O)c1
• InChI: InChI=1S/C25H25NO3S/c1-17-7-11-23-19(13-17)8-9-20-16-22(29-2)10-12-24(20)25(23)15-18-5-4-6-21(14-18)26-30(3,27)28/h4-7,10-16,26H,8-9H2,1-3H3
• InChIKey: BACZRVXHOSRMNR-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide (CID 72556948) is N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide is COc1ccc2c(c1)CCc1cc(C)ccc1C2=Cc1cccc(NS(C)(=O)=O)c1.

What is the InChIKey of N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide?

The InChIKey is BACZRVXHOSRMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-17-7-11-23-19(13-17)8-9-20-16-22(29-2)10-12-24(20)25(23)15-18-5-4-6-21(14-18)26-30(3,27)28/h4-7,10-16,26H,8-9H2,1-3H3.

What are the key properties of N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide?

N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide has a molecular weight of 419.55 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 72556948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).