2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate

C17H16NO4S- — CID 4526009

IUPAC2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCCOc1ccc(NC(=O)CSc2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C17H17NO4S/c1-2-22-13-9-7-12(8-10-13)18-16(19)11-23-15-6-4-3-5-14(15)17(20)21/h3-10H,2,11H2,1H3,(H,18,19)(H,20,21)/p-1
InChIKeyJSCUDPMFPKCHIG-UHFFFAOYSA-M
MW330.39 g/mol
LogP2.18
Rot. Bonds7

About 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate

2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 4526009) has the molecular formula C17H16NO4S- and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID4526009
Molecular FormulaC17H16NO4S-
Molecular Weight330.39 g/mol
Exact Mass330.08
IUPAC Name2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCCOc1ccc(NC(=O)CSc2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C17H17NO4S/c1-2-22-13-9-7-12(8-10-13)18-16(19)11-23-15-6-4-3-5-14(15)17(20)21/h3-10H,2,11H2,1H3,(H,18,19)(H,20,21)/p-1
InChIKeyJSCUDPMFPKCHIG-UHFFFAOYSA-M
XLogP2.18
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxyphenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591885
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate
CID 7301278
N-(4-ethoxyphenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 8745389
2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate
CID 4575825
N-(4-ethoxyphenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 60864053
N-(4-ethoxyphenyl)-3,3-diphenylpropanamide
CID 836173
2-[[4-[(4-ethoxybenzoyl)amino]benzoyl]amino]benzoate
CID 9325388
N-(4-ethoxyphenyl)-2-phenacylsulfanylacetamide
CID 23408886
2-(3-chlorophenyl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 2949616
2-(2-acetylphenyl)sulfanyl-N-(4-chlorophenyl)acetamide
CID 100753352
2-(3,4-dimethylphenyl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 7456554
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735716

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate (CID 4526009) is 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate is CCOc1ccc(NC(=O)CSc2ccccc2C(=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is JSCUDPMFPKCHIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17NO4S/c1-2-22-13-9-7-12(8-10-13)18-16(19)11-23-15-6-4-3-5-14(15)17(20)21/h3-10H,2,11H2,1H3,(H,18,19)(H,20,21)/p-1.
What are the key properties of 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate?
2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 330.39 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 4526009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).