[(E)-[cyano(phenyl)methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C18H20N2O4S — CID 18799142

IUPAC[(E)-[cyano(phenyl)methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)O/N=C(/C#N)c1ccccc1)C(=O)C2
InChIInChI=1S/C18H20N2O4S/c1-17(2)14-8-9-18(17,16(21)10-14)12-25(22,23)24-20-15(11-19)13-6-4-3-5-7-13/h3-7,14H,8-10,12H2,1-2H3/b20-15-
InChIKeyABVZZJUPIUVJEC-HKWRFOASSA-N
MW360.44 g/mol
LogP2.66
Rot. Bonds5

About [(E)-[cyano(phenyl)methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[(E)-[cyano(phenyl)methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 18799142) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is [(E)-[cyano(phenyl)methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[(E)-[cyano(phenyl)methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID18799142
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name[(E)-[cyano(phenyl)methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)O/N=C(/C#N)c1ccccc1)C(=O)C2
InChIInChI=1S/C18H20N2O4S/c1-17(2)14-8-9-18(17,16(21)10-14)12-25(22,23)24-20-15(11-19)13-6-4-3-5-7-13/h3-7,14H,8-10,12H2,1-2H3/b20-15-
InChIKeyABVZZJUPIUVJEC-HKWRFOASSA-N
XLogP2.66
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-[2,2,2-trifluoro-1-(2-methylphenyl)ethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 21872423
[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 21872432
[(Z)-[1-(2,4-dimethylphenyl)-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 21872472
[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 21872515
[(Z)-[2,2,2-trifluoro-1-(2,4,6-trimethylphenyl)ethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 21872558
[[Cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate
CID 58445763
[[2,2,2-Trifluoro-1-(2-methylphenyl)ethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 73851711
[(2,2,2-Trifluoro-1-phenylethylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 73851712
[[1-(2,4-Dimethylphenyl)-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 73851714
[[2,2,2-Trifluoro-1-(4-methylphenyl)ethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 73851717
[[2,2,2-Trifluoro-1-(2,4,6-trimethylphenyl)ethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 73851719
[(2,2,3,3,4,4,4-Heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 87100246

Frequently Asked Questions

What is the IUPAC name of [(E)-[cyano(phenyl)methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [(E)-[cyano(phenyl)methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 18799142) is [(E)-[cyano(phenyl)methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [(E)-[cyano(phenyl)methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [(E)-[cyano(phenyl)methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)O/N=C(/C#N)c1ccccc1)C(=O)C2.
What is the InChIKey of [(E)-[cyano(phenyl)methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is ABVZZJUPIUVJEC-HKWRFOASSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-17(2)14-8-9-18(17,16(21)10-14)12-25(22,23)24-20-15(11-19)13-6-4-3-5-7-13/h3-7,14H,8-10,12H2,1-2H3/b20-15-.
What are the key properties of [(E)-[cyano(phenyl)methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[(E)-[cyano(phenyl)methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 360.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[cyano(phenyl)methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 18799142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).