[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate

C22H19NO4S — CID 7859755

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate
SMILESCSc1ccccc1NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19NO4S/c1-28-20-10-6-5-9-19(20)23-21(24)15-26-22(25)16-11-13-18(14-12-16)27-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,23,24)
InChIKeyWJJWSFHNEGDDRV-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.00
Rot. Bonds7

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate (PubChem CID 7859755) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate
PubChem CID7859755
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate
SMILESCSc1ccccc1NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19NO4S/c1-28-20-10-6-5-9-19(20)23-21(24)15-26-22(25)16-11-13-18(14-12-16)27-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,23,24)
InChIKeyWJJWSFHNEGDDRV-UHFFFAOYSA-N
XLogP5.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193491
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-phenoxybenzoate
CID 7838043
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-phenoxybenzoate
CID 7859725
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(carbamoylamino)benzoate
CID 2527993
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-hydroxybenzoate
CID 2387838
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-phenoxybenzoate
CID 55397543
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4789818
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658386
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-phenoxybenzoate
CID 18073988
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905852
4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate (CID 7859755) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate is CSc1ccccc1NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate?
The InChIKey is WJJWSFHNEGDDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-28-20-10-6-5-9-19(20)23-21(24)15-26-22(25)16-11-13-18(14-12-16)27-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,23,24).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate has a molecular weight of 393.46 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate is sourced from PubChem (CID 7859755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).