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

C19H19NO3S — CID 2121382

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C19H19NO3S/c21-18(13-23-19(22)14-7-6-8-14)20-16-11-4-5-12-17(16)24-15-9-2-1-3-10-15/h1-5,9-12,14H,6-8,13H2,(H,20,21)
InChIKeyQIVRHBHLRJOHCU-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.12
Rot. Bonds6

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

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclobutanecarboxylate (PubChem CID 2121382) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclobutanecarboxylate
PubChem CID2121382
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C19H19NO3S/c21-18(13-23-19(22)14-7-6-8-14)20-16-11-4-5-12-17(16)24-15-9-2-1-3-10-15/h1-5,9-12,14H,6-8,13H2,(H,20,21)
InChIKeyQIVRHBHLRJOHCU-UHFFFAOYSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-Methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2433040
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate
CID 2128872
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
N-(2-phenylsulfanylphenyl)oxolane-2-carboxamide
CID 2973789
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate
CID 3382235
(2-Anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate
CID 9362063
(2-Anilino-2-oxoethyl) 3-phenylsulfanylpropanoate
CID 2382834
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2392760
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate
CID 2128135
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-methylbutanoate
CID 2362600
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24982897
[2-(4-Acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2378827

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclobutanecarboxylate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclobutanecarboxylate (CID 2121382) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclobutanecarboxylate is O=C(COC(=O)C1CCC1)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclobutanecarboxylate?
The InChIKey is QIVRHBHLRJOHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c21-18(13-23-19(22)14-7-6-8-14)20-16-11-4-5-12-17(16)24-15-9-2-1-3-10-15/h1-5,9-12,14H,6-8,13H2,(H,20,21).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclobutanecarboxylate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclobutanecarboxylate has a molecular weight of 341.43 g/mol, XLogP of 4.12, 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] cyclobutanecarboxylate is sourced from PubChem (CID 2121382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).