[2-oxo-2-(2-phenylsulfanylanilino)ethyl] benzoate

C21H17NO3S — CID 2079709

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C21H17NO3S/c23-20(15-25-21(24)16-9-3-1-4-10-16)22-18-13-7-8-14-19(18)26-17-11-5-2-6-12-17/h1-14H,15H2,(H,22,23)
InChIKeyKZCVLTRDOCICSI-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.63
Rot. Bonds6

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] benzoate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] benzoate (PubChem CID 2079709) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] benzoate
PubChem CID2079709
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C21H17NO3S/c23-20(15-25-21(24)16-9-3-1-4-10-16)22-18-13-7-8-14-19(18)26-17-11-5-2-6-12-17/h1-14H,15H2,(H,22,23)
InChIKeyKZCVLTRDOCICSI-UHFFFAOYSA-N
XLogP4.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Phenylsulfanyl-acetylamino)-benzoic acid ethyl ester
CID 846473
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate
CID 2079073
(2-Anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2348253
2-Oxo-2-(phenylamino)ethyl 2-(phenylamino)benzoate
CID 2348438
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2359389
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate
CID 2389587
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2400177
2-(Phenylmethyl)benzoic acid [2-[4-(difluoromethylthio)anilino]-2-oxoethyl] ester
CID 2407431
[2-(Tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2412921
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2430245
[2-(3-Acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 4220137
[2-(4-Acetylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4241691

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] benzoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] benzoate (CID 2079709) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] benzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] benzoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] benzoate is O=C(COC(=O)c1ccccc1)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] benzoate?
The InChIKey is KZCVLTRDOCICSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c23-20(15-25-21(24)16-9-3-1-4-10-16)22-18-13-7-8-14-19(18)26-17-11-5-2-6-12-17/h1-14H,15H2,(H,22,23).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] benzoate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] benzoate has a molecular weight of 363.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] benzoate is sourced from PubChem (CID 2079709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).