1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide

C34H48N2O6S2 — CID 59079159

IUPAC1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide
SMILESCC(C)CNS(=O)(=O)CC12CCC(C1)/C(=C\c1ccc(/C=C3/C(=O)C4(CS(=O)(=O)NCC(C)C)CCC3C4(C)C)cc1)C2=O
InChIInChI=1S/C34H48N2O6S2/c1-22(2)18-35-43(39,40)20-33-13-11-26(17-33)27(30(33)37)15-24-7-9-25(10-8-24)16-28-29-12-14-34(31(28)38,32(29,5)6)21-44(41,42)36-19-23(3)4/h7-10,15-16,22-23,26,29,35-36H,11-14,17-21H2,1-6H3/b27-15+,28-16+
InChIKeyJAVHJSIAISYWTQ-DPCVLPDWSA-N
MW644.90 g/mol
LogP4.98
Rot. Bonds12

About 1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide

1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide (PubChem CID 59079159) has the molecular formula C34H48N2O6S2 and a molecular weight of 644.90 g/mol. Its IUPAC name is 1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide.

Molecular Properties

Compound Name1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide
PubChem CID59079159
Molecular FormulaC34H48N2O6S2
Molecular Weight644.90 g/mol
Exact Mass644.30
IUPAC Name1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide
SMILESCC(C)CNS(=O)(=O)CC12CCC(C1)/C(=C\c1ccc(/C=C3/C(=O)C4(CS(=O)(=O)NCC(C)C)CCC3C4(C)C)cc1)C2=O
InChIInChI=1S/C34H48N2O6S2/c1-22(2)18-35-43(39,40)20-33-13-11-26(17-33)27(30(33)37)15-24-7-9-25(10-8-24)16-28-29-12-14-34(31(28)38,32(29,5)6)21-44(41,42)36-19-23(3)4/h7-10,15-16,22-23,26,29,35-36H,11-14,17-21H2,1-6H3/b27-15+,28-16+
InChIKeyJAVHJSIAISYWTQ-DPCVLPDWSA-N
XLogP4.98
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.90
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide?
The IUPAC name of 1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide (CID 59079159) is 1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide.
What is the SMILES notation for 1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide?
The canonical SMILES for 1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide is CC(C)CNS(=O)(=O)CC12CCC(C1)/C(=C\c1ccc(/C=C3/C(=O)C4(CS(=O)(=O)NCC(C)C)CCC3C4(C)C)cc1)C2=O.
What is the InChIKey of 1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide?
The InChIKey is JAVHJSIAISYWTQ-DPCVLPDWSA-N. The full InChI is InChI=1S/C34H48N2O6S2/c1-22(2)18-35-43(39,40)20-33-13-11-26(17-33)27(30(33)37)15-24-7-9-25(10-8-24)16-28-29-12-14-34(31(28)38,32(29,5)6)21-44(41,42)36-19-23(3)4/h7-10,15-16,22-23,26,29,35-36H,11-14,17-21H2,1-6H3/b27-15+,28-16+.
What are the key properties of 1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide?
1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide has a molecular weight of 644.90 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-[[4-[(E)-[7,7-dimethyl-4-(2-methylpropylsulfamoylmethyl)-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-methylpropyl)methanesulfonamide is sourced from PubChem (CID 59079159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).