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

C32H44N2O6S2 — CID 59046767

IUPACN-ethyl-1-[(3E)-3-[[4-[(E)-[4-(ethylsulfamoylmethyl)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCCNS(=O)(=O)CC12CCC(/C(=C\c3ccc(/C=C4/C(=O)C5(CS(=O)(=O)NCC)CCC4C5(C)C)cc3)C1=O)C2(C)C
InChIInChI=1S/C32H44N2O6S2/c1-7-33-41(37,38)19-31-15-13-25(29(31,3)4)23(27(31)35)17-21-9-11-22(12-10-21)18-24-26-14-16-32(28(24)36,30(26,5)6)20-42(39,40)34-8-2/h9-12,17-18,25-26,33-34H,7-8,13-16,19-20H2,1-6H3/b23-17+,24-18+
InChIKeyQBMMPHRBXWAZHB-GJHDBBOXSA-N
MW616.85 g/mol
LogP4.34
Rot. Bonds10

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

N-ethyl-1-[(3E)-3-[[4-[(E)-[4-(ethylsulfamoylmethyl)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 59046767) has the molecular formula C32H44N2O6S2 and a molecular weight of 616.85 g/mol. Its IUPAC name is N-ethyl-1-[(3E)-3-[[4-[(E)-[4-(ethylsulfamoylmethyl)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-1-[(3E)-3-[[4-[(E)-[4-(ethylsulfamoylmethyl)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
PubChem CID59046767
Molecular FormulaC32H44N2O6S2
Molecular Weight616.85 g/mol
Exact Mass616.26
IUPAC NameN-ethyl-1-[(3E)-3-[[4-[(E)-[4-(ethylsulfamoylmethyl)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCCNS(=O)(=O)CC12CCC(/C(=C\c3ccc(/C=C4/C(=O)C5(CS(=O)(=O)NCC)CCC4C5(C)C)cc3)C1=O)C2(C)C
InChIInChI=1S/C32H44N2O6S2/c1-7-33-41(37,38)19-31-15-13-25(29(31,3)4)23(27(31)35)17-21-9-11-22(12-10-21)18-24-26-14-16-32(28(24)36,30(26,5)6)20-42(39,40)34-8-2/h9-12,17-18,25-26,33-34H,7-8,13-16,19-20H2,1-6H3/b23-17+,24-18+
InChIKeyQBMMPHRBXWAZHB-GJHDBBOXSA-N
XLogP4.34
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.85
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[(3E)-3-[[4-[(E)-[4-(ethylsulfamoylmethyl)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The IUPAC name of N-ethyl-1-[(3E)-3-[[4-[(E)-[4-(ethylsulfamoylmethyl)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 59046767) is N-ethyl-1-[(3E)-3-[[4-[(E)-[4-(ethylsulfamoylmethyl)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-1-[(3E)-3-[[4-[(E)-[4-(ethylsulfamoylmethyl)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The canonical SMILES for N-ethyl-1-[(3E)-3-[[4-[(E)-[4-(ethylsulfamoylmethyl)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is CCNS(=O)(=O)CC12CCC(/C(=C\c3ccc(/C=C4/C(=O)C5(CS(=O)(=O)NCC)CCC4C5(C)C)cc3)C1=O)C2(C)C.
What is the InChIKey of N-ethyl-1-[(3E)-3-[[4-[(E)-[4-(ethylsulfamoylmethyl)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The InChIKey is QBMMPHRBXWAZHB-GJHDBBOXSA-N. The full InChI is InChI=1S/C32H44N2O6S2/c1-7-33-41(37,38)19-31-15-13-25(29(31,3)4)23(27(31)35)17-21-9-11-22(12-10-21)18-24-26-14-16-32(28(24)36,30(26,5)6)20-42(39,40)34-8-2/h9-12,17-18,25-26,33-34H,7-8,13-16,19-20H2,1-6H3/b23-17+,24-18+.
What are the key properties of N-ethyl-1-[(3E)-3-[[4-[(E)-[4-(ethylsulfamoylmethyl)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
N-ethyl-1-[(3E)-3-[[4-[(E)-[4-(ethylsulfamoylmethyl)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 616.85 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[(3E)-3-[[4-[(E)-[4-(ethylsulfamoylmethyl)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 59046767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).