[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate

C21H16ClNO3S — CID 7860058

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate
SMILESO=C(COC(=O)c1cccc(Cl)c1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C21H16ClNO3S/c22-16-8-6-7-15(13-16)21(25)26-14-20(24)23-18-11-4-5-12-19(18)27-17-9-2-1-3-10-17/h1-13H,14H2,(H,23,24)
InChIKeySAMHFDGXDNNARW-UHFFFAOYSA-N
MW397.88 g/mol
LogP5.29
Rot. Bonds6

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate (PubChem CID 7860058) has the molecular formula C21H16ClNO3S and a molecular weight of 397.88 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate
PubChem CID7860058
Molecular FormulaC21H16ClNO3S
Molecular Weight397.88 g/mol
Exact Mass397.05
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate
SMILESO=C(COC(=O)c1cccc(Cl)c1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C21H16ClNO3S/c22-16-8-6-7-15(13-16)21(25)26-14-20(24)23-18-11-4-5-12-19(18)27-17-9-2-1-3-10-17/h1-13H,14H2,(H,23,24)
InChIKeySAMHFDGXDNNARW-UHFFFAOYSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.88
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate
CID 7749615
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 4854500
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2441428
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate
CID 46659733
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-oxopentanoate
CID 8627359
[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
CID 2503816
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2401077
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4856114
[2-(2-chloroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628238
4-[2-oxo-2-(2-phenylsulfanylanilino)ethoxy]benzamide
CID 7931590
2-hydroxy-N-(2-phenylsulfanylphenyl)acetamide
CID 8006850
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 2479152

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate (CID 7860058) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate is O=C(COC(=O)c1cccc(Cl)c1)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate?
The InChIKey is SAMHFDGXDNNARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3S/c22-16-8-6-7-15(13-16)21(25)26-14-20(24)23-18-11-4-5-12-19(18)27-17-9-2-1-3-10-17/h1-13H,14H2,(H,23,24).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate has a molecular weight of 397.88 g/mol, XLogP of 5.29, 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] 3-chlorobenzoate is sourced from PubChem (CID 7860058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).