[[cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate

C18H18F2N2O4S — CID 58445763

IUPAC[[cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate
SMILESCc1ccc(C(C#N)=NOS(=O)(=O)C(F)(F)C(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C18H18F2N2O4S/c1-11-2-5-13(6-3-11)16(10-21)22-26-27(24,25)18(19,20)17(23)15-9-12-4-7-14(15)8-12/h2-3,5-6,12,14-15H,4,7-9H2,1H3
InChIKeyHISYOXNRDBOHNR-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.17
Rot. Bonds6

About [[cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate

[[cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 58445763) has the molecular formula C18H18F2N2O4S and a molecular weight of 396.42 g/mol. Its IUPAC name is [[cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name[[cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate
PubChem CID58445763
Molecular FormulaC18H18F2N2O4S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name[[cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate
SMILESCc1ccc(C(C#N)=NOS(=O)(=O)C(F)(F)C(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C18H18F2N2O4S/c1-11-2-5-13(6-3-11)16(10-21)22-26-27(24,25)18(19,20)17(23)15-9-12-4-7-14(15)8-12/h2-3,5-6,12,14-15H,4,7-9H2,1H3
InChIKeyHISYOXNRDBOHNR-UHFFFAOYSA-N
XLogP3.17
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of [[cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of [[cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate (CID 58445763) is [[cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for [[cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for [[cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate is Cc1ccc(C(C#N)=NOS(=O)(=O)C(F)(F)C(=O)C2CC3CCC2C3)cc1.
What is the InChIKey of [[cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is HISYOXNRDBOHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4S/c1-11-2-5-13(6-3-11)16(10-21)22-26-27(24,25)18(19,20)17(23)15-9-12-4-7-14(15)8-12/h2-3,5-6,12,14-15H,4,7-9H2,1H3.
What are the key properties of [[cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate?
[[cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 396.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 58445763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).