N-ethoxy-1-[1-[(4-methylsulfonylphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-yl]methanimine

C21H23NO3S — CID 174419908

IUPACN-ethoxy-1-[1-[(4-methylsulfonylphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-yl]methanimine
SMILESCCON=CC1CCc2ccccc2C1=Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H23NO3S/c1-3-25-22-15-18-11-10-17-6-4-5-7-20(17)21(18)14-16-8-12-19(13-9-16)26(2,23)24/h4-9,12-15,18H,3,10-11H2,1-2H3
InChIKeyBBMUSPDLCIERAB-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.22
Rot. Bonds5

About N-ethoxy-1-[1-[(4-methylsulfonylphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-yl]methanimine

N-ethoxy-1-[1-[(4-methylsulfonylphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-yl]methanimine (PubChem CID 174419908) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-ethoxy-1-[1-[(4-methylsulfonylphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-yl]methanimine.

Molecular Properties

Compound NameN-ethoxy-1-[1-[(4-methylsulfonylphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-yl]methanimine
PubChem CID174419908
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC NameN-ethoxy-1-[1-[(4-methylsulfonylphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-yl]methanimine
SMILESCCON=CC1CCc2ccccc2C1=Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H23NO3S/c1-3-25-22-15-18-11-10-17-6-4-5-7-20(17)21(18)14-16-8-12-19(13-9-16)26(2,23)24/h4-9,12-15,18H,3,10-11H2,1-2H3
InChIKeyBBMUSPDLCIERAB-UHFFFAOYSA-N
XLogP4.22
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethoxy-1-[1-[(4-methylsulfonylphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-yl]methanimine?
The IUPAC name of N-ethoxy-1-[1-[(4-methylsulfonylphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-yl]methanimine (CID 174419908) is N-ethoxy-1-[1-[(4-methylsulfonylphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-yl]methanimine.
What is the SMILES notation for N-ethoxy-1-[1-[(4-methylsulfonylphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-yl]methanimine?
The canonical SMILES for N-ethoxy-1-[1-[(4-methylsulfonylphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-yl]methanimine is CCON=CC1CCc2ccccc2C1=Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-ethoxy-1-[1-[(4-methylsulfonylphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-yl]methanimine?
The InChIKey is BBMUSPDLCIERAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-3-25-22-15-18-11-10-17-6-4-5-7-20(17)21(18)14-16-8-12-19(13-9-16)26(2,23)24/h4-9,12-15,18H,3,10-11H2,1-2H3.
What are the key properties of N-ethoxy-1-[1-[(4-methylsulfonylphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-yl]methanimine?
N-ethoxy-1-[1-[(4-methylsulfonylphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-yl]methanimine has a molecular weight of 369.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-1-[1-[(4-methylsulfonylphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-yl]methanimine is sourced from PubChem (CID 174419908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).