ethyl 4-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate

C21H25NO3S — CID 76779925

IUPACethyl 4-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=NS(=O)c2ccc(C)cc2)C(C)(C)C)cc1
InChIInChI=1S/C21H25NO3S/c1-6-25-20(23)17-11-9-16(10-12-17)19(21(3,4)5)22-26(24)18-13-7-15(2)8-14-18/h7-14H,6H2,1-5H3
InChIKeyPKEOAQOZJWUDJQ-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.73
Rot. Bonds5

About ethyl 4-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate

ethyl 4-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate (PubChem CID 76779925) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is ethyl 4-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate
PubChem CID76779925
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Nameethyl 4-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=NS(=O)c2ccc(C)cc2)C(C)(C)C)cc1
InChIInChI=1S/C21H25NO3S/c1-6-25-20(23)17-11-9-16(10-12-17)19(21(3,4)5)22-26(24)18-13-7-15(2)8-14-18/h7-14H,6H2,1-5H3
InChIKeyPKEOAQOZJWUDJQ-UHFFFAOYSA-N
XLogP4.73
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate
CID 76779928
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate
CID 58353383
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-cyclopropylsulfinylbenzoate
CID 170184554
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate?
The IUPAC name of ethyl 4-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate (CID 76779925) is ethyl 4-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate.
What is the SMILES notation for ethyl 4-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate?
The canonical SMILES for ethyl 4-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate is CCOC(=O)c1ccc(C(=NS(=O)c2ccc(C)cc2)C(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate?
The InChIKey is PKEOAQOZJWUDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-6-25-20(23)17-11-9-16(10-12-17)19(21(3,4)5)22-26(24)18-13-7-15(2)8-14-18/h7-14H,6H2,1-5H3.
What are the key properties of ethyl 4-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate?
ethyl 4-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate has a molecular weight of 371.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate is sourced from PubChem (CID 76779925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).