ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate

C20H29NO3S — CID 58353383

IUPACethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate
SMILESCCOC(=O)c1ccc(/C(CCC2(C)CC2)=N/S(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H29NO3S/c1-6-24-18(22)16-9-7-15(8-10-16)17(11-12-20(5)13-14-20)21-25(23)19(2,3)4/h7-10H,6,11-14H2,1-5H3/b21-17+
InChIKeyKPMXTMOQMYXODB-HEHNFIMWSA-N
MW363.52 g/mol
LogP4.69
Rot. Bonds7

About ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate

ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate (PubChem CID 58353383) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate
PubChem CID58353383
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Nameethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate
SMILESCCOC(=O)c1ccc(/C(CCC2(C)CC2)=N/S(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H29NO3S/c1-6-24-18(22)16-9-7-15(8-10-16)17(11-12-20(5)13-14-20)21-25(23)19(2,3)4/h7-10H,6,11-14H2,1-5H3/b21-17+
InChIKeyKPMXTMOQMYXODB-HEHNFIMWSA-N
XLogP4.69
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 54.69
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-[C-tert-butyl-N-(4-methylphenyl)sulfinylcarbonimidoyl]benzoate
CID 76779925
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(4,4-difluoropentanoyl)benzoate
CID 175280230
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-aminobenzoate
CID 2337
ethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate
CID 11150026
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
CID 58417508
ethyl 4-(2-methoxypropan-2-yl)benzoate
CID 140896338
ethyl 4-cyclopropylsulfinylbenzoate
CID 170184554

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate?
The IUPAC name of ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate (CID 58353383) is ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate is CCOC(=O)c1ccc(/C(CCC2(C)CC2)=N/S(=O)C(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate?
The InChIKey is KPMXTMOQMYXODB-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-6-24-18(22)16-9-7-15(8-10-16)17(11-12-20(5)13-14-20)21-25(23)19(2,3)4/h7-10H,6,11-14H2,1-5H3/b21-17+.
What are the key properties of ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate?
ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate has a molecular weight of 363.52 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate is sourced from PubChem (CID 58353383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).