[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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Related Compounds

[2-(2-Methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2433040
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616604
1-Oxo-1-(phenylamino)-3-(phenylsulfonyl)butan-2-yl acetate
CID 663942
[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-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 5687134
(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
[1-(4-Methylanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 4385553

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).