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

C24H22ClNO3S — CID 59770330

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

N-[3-[(E)-(6-chloro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide (PubChem CID 59770330) has the molecular formula C24H22ClNO3S and a molecular weight of 439.96 g/mol. Its IUPAC name is N-[3-[(E)-(6-chloro-13-methoxy-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-[(E)-(6-chloro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
• PubChem CID: 59770330
• Molecular Formula: C24H22ClNO3S
• Molecular Weight: 439.96 g/mol
• Exact Mass: 439.10
• IUPAC Name: N-[3-[(E)-(6-chloro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
• SMILES: COc1ccc2c(c1)CCc1cc(Cl)ccc1/C2=C/c1cccc(NS(C)(=O)=O)c1
• InChI: InChI=1S/C24H22ClNO3S/c1-29-21-9-11-23-18(15-21)7-6-17-14-19(25)8-10-22(17)24(23)13-16-4-3-5-20(12-16)26-30(2,27)28/h3-5,8-15,26H,6-7H2,1-2H3/b24-13-
• InChIKey: XXDMXYBJDRUWNF-CFRMEGHHSA-N
• XLogP: 5.41
• 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	439.96
LogP ≤ 5	5.41
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-[(E)-(6-chloro-13-methoxy-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-[(E)-(6-chloro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide (CID 59770330) is N-[3-[(E)-(6-chloro-13-methoxy-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-[(E)-(6-chloro-13-methoxy-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-[(E)-(6-chloro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide is COc1ccc2c(c1)CCc1cc(Cl)ccc1/C2=C/c1cccc(NS(C)(=O)=O)c1.

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

The InChIKey is XXDMXYBJDRUWNF-CFRMEGHHSA-N. The full InChI is InChI=1S/C24H22ClNO3S/c1-29-21-9-11-23-18(15-21)7-6-17-14-19(25)8-10-22(17)24(23)13-16-4-3-5-20(12-16)26-30(2,27)28/h3-5,8-15,26H,6-7H2,1-2H3/b24-13-.

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

N-[3-[(E)-(6-chloro-13-methoxy-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 439.96 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-(6-chloro-13-methoxy-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 59770330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).