2-[(2,4-dimethoxyphenyl)methylimino]-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide

C31H27N3O5S — CID 123302179

IUPAC2-[(2,4-dimethoxyphenyl)methylimino]-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide
SMILESCOc1ccc(C/N=C/CS(=O)(=O)Nc2ccc3ccc4ncc(-c5ccccc5)cc4c(=O)c3c2)c(OC)c1
InChIInChI=1S/C31H27N3O5S/c1-38-26-12-9-23(30(18-26)39-2)19-32-14-15-40(36,37)34-25-11-8-22-10-13-29-28(31(35)27(22)17-25)16-24(20-33-29)21-6-4-3-5-7-21/h3-14,16-18,20,34H,15,19H2,1-2H3/b32-14+
InChIKeyLHXVGSLWBQRHBS-HIWRWHBISA-N
MW553.64 g/mol
LogP5.45
Rot. Bonds9

About 2-[(2,4-dimethoxyphenyl)methylimino]-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide

2-[(2,4-dimethoxyphenyl)methylimino]-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide (PubChem CID 123302179) has the molecular formula C31H27N3O5S and a molecular weight of 553.64 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methylimino]-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methylimino]-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide
PubChem CID123302179
Molecular FormulaC31H27N3O5S
Molecular Weight553.64 g/mol
Exact Mass553.17
IUPAC Name2-[(2,4-dimethoxyphenyl)methylimino]-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide
SMILESCOc1ccc(C/N=C/CS(=O)(=O)Nc2ccc3ccc4ncc(-c5ccccc5)cc4c(=O)c3c2)c(OC)c1
InChIInChI=1S/C31H27N3O5S/c1-38-26-12-9-23(30(18-26)39-2)19-32-14-15-40(36,37)34-25-11-8-22-10-13-29-28(31(35)27(22)17-25)16-24(20-33-29)21-6-4-3-5-7-21/h3-14,16-18,20,34H,15,19H2,1-2H3/b32-14+
InChIKeyLHXVGSLWBQRHBS-HIWRWHBISA-N
XLogP5.45
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methylimino]-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methylimino]-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide (CID 123302179) is 2-[(2,4-dimethoxyphenyl)methylimino]-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methylimino]-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methylimino]-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide is COc1ccc(C/N=C/CS(=O)(=O)Nc2ccc3ccc4ncc(-c5ccccc5)cc4c(=O)c3c2)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methylimino]-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide?
The InChIKey is LHXVGSLWBQRHBS-HIWRWHBISA-N. The full InChI is InChI=1S/C31H27N3O5S/c1-38-26-12-9-23(30(18-26)39-2)19-32-14-15-40(36,37)34-25-11-8-22-10-13-29-28(31(35)27(22)17-25)16-24(20-33-29)21-6-4-3-5-7-21/h3-14,16-18,20,34H,15,19H2,1-2H3/b32-14+.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methylimino]-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide?
2-[(2,4-dimethoxyphenyl)methylimino]-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide has a molecular weight of 553.64 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methylimino]-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide is sourced from PubChem (CID 123302179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).