[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate

C23H22N2O3S — CID 2079073

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1
InChIInChI=1S/C23H22N2O3S/c1-25(2)18-10-8-9-17(15-18)23(27)28-16-22(26)24-20-13-6-7-14-21(20)29-19-11-4-3-5-12-19/h3-15H,16H2,1-2H3,(H,24,26)
InChIKeyVAMMCJXAOIUTKH-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.70
Rot. Bonds7

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate (PubChem CID 2079073) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate
PubChem CID2079073
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1
InChIInChI=1S/C23H22N2O3S/c1-25(2)18-10-8-9-17(15-18)23(27)28-16-22(26)24-20-13-6-7-14-21(20)29-19-11-4-3-5-12-19/h3-15H,16H2,1-2H3,(H,24,26)
InChIKeyVAMMCJXAOIUTKH-UHFFFAOYSA-N
XLogP4.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-{[(benzylsulfanyl)acetyl]amino}benzoate
CID 685912
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CID 4083983
[2-(2-Methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2126292
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2359389
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(dimethylamino)benzoate
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[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2400177
[2-Oxo-2-(2-phenylanilino)ethyl] 3-(dimethylamino)benzoate
CID 2413255
[2-(3-Acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 4220137
[2-(4-Acetylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4241691
Ethyl 3-({[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]acetyl}amino)benzoate
CID 15996345
Ethyl 4-{[(11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]amino}benzoate
CID 16011044
[2-[4-[2-(3-Acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 24687659

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate (CID 2079073) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate?
The InChIKey is VAMMCJXAOIUTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-25(2)18-10-8-9-17(15-18)23(27)28-16-22(26)24-20-13-6-7-14-21(20)29-19-11-4-3-5-12-19/h3-15H,16H2,1-2H3,(H,24,26).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate has a molecular weight of 406.51 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 2079073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).