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

C19H21NO3S — CID 2362600

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OCC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C19H21NO3S/c1-14(2)12-19(22)23-13-18(21)20-16-10-6-7-11-17(16)24-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,20,21)
InChIKeyJARHLCYMVLSRPW-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.37
Rot. Bonds7

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

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-methylbutanoate (PubChem CID 2362600) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-methylbutanoate
PubChem CID2362600
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OCC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C19H21NO3S/c1-14(2)12-19(22)23-13-18(21)20-16-10-6-7-11-17(16)24-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,20,21)
InChIKeyJARHLCYMVLSRPW-UHFFFAOYSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-methylbutanoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-methylbutanoate (CID 2362600) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-methylbutanoate is CC(C)CC(=O)OCC(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-methylbutanoate?
The InChIKey is JARHLCYMVLSRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14(2)12-19(22)23-13-18(21)20-16-10-6-7-11-17(16)24-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,20,21).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-methylbutanoate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-methylbutanoate has a molecular weight of 343.45 g/mol, XLogP of 4.37, 7 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-methylbutanoate is sourced from PubChem (CID 2362600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).