[(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate

C19H22N2O4S — CID 20662980

IUPAC[(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
SMILESCc1ccc(/C(C#N)=N/OS(=O)(=O)C2C(=O)C3(C)CCC2C3(C)C)cc1
InChIInChI=1S/C19H22N2O4S/c1-12-5-7-13(8-6-12)15(11-20)21-25-26(23,24)16-14-9-10-19(4,17(16)22)18(14,2)3/h5-8,14,16H,9-10H2,1-4H3/b21-15+
InChIKeyDNYHBKMAEIOJTL-RCCKNPSSSA-N
MW374.46 g/mol
LogP2.96
Rot. Bonds4

About [(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate

[(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate (PubChem CID 20662980) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is [(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate.

Molecular Properties

Compound Name[(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
PubChem CID20662980
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name[(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
SMILESCc1ccc(/C(C#N)=N/OS(=O)(=O)C2C(=O)C3(C)CCC2C3(C)C)cc1
InChIInChI=1S/C19H22N2O4S/c1-12-5-7-13(8-6-12)15(11-20)21-25-26(23,24)16-14-9-10-19(4,17(16)22)18(14,2)3/h5-8,14,16H,9-10H2,1-4H3/b21-15+
InChIKeyDNYHBKMAEIOJTL-RCCKNPSSSA-N
XLogP2.96
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.96
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'}

Analyze [(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate?
The IUPAC name of [(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate (CID 20662980) is [(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate.
What is the SMILES notation for [(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate?
The canonical SMILES for [(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate is Cc1ccc(/C(C#N)=N/OS(=O)(=O)C2C(=O)C3(C)CCC2C3(C)C)cc1.
What is the InChIKey of [(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate?
The InChIKey is DNYHBKMAEIOJTL-RCCKNPSSSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-12-5-7-13(8-6-12)15(11-20)21-25-26(23,24)16-14-9-10-19(4,17(16)22)18(14,2)3/h5-8,14,16H,9-10H2,1-4H3/b21-15+.
What are the key properties of [(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate?
[(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate has a molecular weight of 374.46 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyano-(4-methylphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate is sourced from PubChem (CID 20662980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).